生命科学研究部門

生命機能情報分野

名前	所属	職名
重田育照		教授/分野リーダー
庄司光男		教授
谷一寿		教授
原田隆平		准教授
堀優太		助教
Kowit Hengphasatporn		助教
岡澤一樹		助教
森田陸離		研究員
Mrinal Kanti Si		研究員
Sittiwanichai Sirin		研究員
齋藤一弥		研究員
Manussada Ratanasak		研究員
広川貴次	医学医療系	教授（共同研究員）
吉野龍ノ介	医学医療系	助教（共同研究員）

分子進化分野

名前	所属	職名
稲垣祐司		教授/部門主任
中山卓郎		助教
橋本哲男	生命環境系	名誉教授（共同研究員）

生命機能情報分野

	氏名	重田育照
	Name	SHIGETA Yasuteru
	所属
	所属研究科/学類	数理物質科学研究科/理工学群物理学類
	職名	教授/分野リーダー
	研究テーマ	ナノ-バイオ系の計算シミュレーション
	関連リンク	TRIOS researchmap
	Email	shigetaccs.tsukuba.ac.jp

研究キーワード
分子動力学
第一原理計算
経歴
2023年4月
-
現在
筑波大学本部研究担当副学長・理事
2019年4月
-
現在
量子科学技術研究開発機構高崎量子応用研究所客員研究員
2016年4月
-
現在
筑波大学計算科学研究センター生命科学研究部門教授
2014年5月
-
現在
大阪大学大学院基礎工学研究科招聘教授
2018年4月
-
2020年3月
宇宙航空研究開発機構宇宙科学研究所学際科学研究系客員教授
2016年4月
-
2018年3月
分子科学研究所客員教授
2014年3月
-
2016年3月
筑波大学大学院数理物質科学研究科物理学系教授
2010年8月
-
2014年3月
大阪大学大学院基礎工学研究科物質創成専攻准教授
2011年8月
-
2013年7月
文部科学省研究振興局学術助成課学術調査官（兼任）
2008年5月
-
2010年7月
兵庫県立大学大学院生命理学研究科ピコバイオロジー研究所特任准教授
2007年2月
-
2008年5月
筑波大学大学院数理物質科学研究科物理学専攻講師
2003年12月
-
2007年1月
東京大学大学院工学系研究科応用化学専攻助手
2001年4月
-
2003年12月
東京大学大学院総合文化研究科相関科学専攻学術振興会博士特別研究員（DC2）
2000年4月
-
2001年3月
大阪大学大学院理学研究科化学専攻日本学術振興会特別研究員（PD)
1999年1月
-
2000年3月
大阪大学大学院理学研究科化学専攻学術振興会博士特別研究員（DC2）
論文
▼▲
Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method
Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Koji Ando
The Journal of chemical physics 153 (10) 2020年9月[査読有り]
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 60 (8) 2020年8月[査読有り]
Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations
Yuki Mitsuta, Yasuteru Shigeta
Journal of Chemical Theory and Computation 16 (6) 2020年6月[査読有り]
Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD
Ryuhei Harada, Kota Yamaguchi, Yasuteru Shigeta
Journal of Chemical Theory and Computation, in preparation 16 (10) 2020年6月[査読有り]
Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing
Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima
Proceedings of the National Academy of Sciences of the United States of America 117 (20) 2020年5月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi
JOURNAL OF BIOCHEMISTRY 167 (4) 2020年4月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi
Journal of biochemistry 167 (4) 2020年4月[査読有り]
Split Conformation of Chaetomium Thermophilum Hsp104 Disaggregase
Inoue Yosuke, Hanazono Yuya, Noi Kentaro, Kawamoto Akihiro, Kimatsuka Masato, Harada Ryuhei, Takeda Kazuki, Iwamasa Natsuki, Noguchi Keiichi, Shigeta Yasuteru, Namba Keiichi, Ogura Teru, Miki Kunio, Shinohara Kyosuke, Yohda Masafumi
Science Advances, submitted 29 (7) 2020年4月[査読有り]
Protein Dynamics and the Folding Degree
Vladimir Sladek, Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 60 (3) 2020年3月[査読有り]
Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem i
Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Shigeru Itoh, Akihiro Kimura
Journal of Physical Chemistry B 124 (2) 2020年1月[査読有り]
Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms
Bodee Nutho, Panupong Mahalapbutr, Kowit Hengphasatporn, Nawanwat Chainuwong Pattaranggoon, Nattapon Simanon, Yasuteru Shigeta, Supot Hannongbua, Thanyada Rungrotmongkol
Biochemistry 59 (18) 2020年[査読有り]
Intramolecular mode coupling of the isotopomers of water: A non-scalar charge density-derived perspective
Tian Tian, Tianlv Xu, Steven R. Kirk, Ian Tay Rongde, Yong Boon Tan, Sergei Manzhos, Yasuteru Shigeta, Samantha Jenkins
Physical Chemistry Chemical Physics 22 (4) 2020年[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (12) 2019年12月[査読有り]
Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Molecular Graphics and Modelling 92 2019年11月[査読有り]
Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (9) 2019年9月[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein Dynamics
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Theory and Computation 15 (9) 2019年9月[査読有り]
Accessing the accuracy of density functional theory through structure and dynamics of the water-air interface
Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, Yuki Nagata
Journal of Physical Chemistry Letters 10 (17) 2019年9月[査読有り]
Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Computational Chemistry 40 (15) 2019年6月[査読有り]
Numerical investigation of the nano-scale solutal Marangoni convections
Y. Imai, T. Yamamoto, A. Sekimoto, Y. Okano, R. Sato, Y. Shigeta
Journal of the Taiwan Institute of Chemical Engineers 98 (SI) 2019年5月[査読有り]
Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Tianlv Xu, Jia Hui Li, Roya Momen, Wei Jie Huang, Steven Robert Kirk, Yasuteru Shigeta, Samantha Jenkins
Journal of the American Chemical Society 141 (13) 2019年4月[査読有り]
Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Xu, Tianlv, Li, Jia Hui, Momen, Roya, Huang, Wei Jie, Kirk, Steven Robert, Shigeta, Yasuteru, Jenkins, Samantha
Journal of the American Chemical Society 141 (13) 2019年4月[査読有り]
New assay method based on Raman spectroscopy for enzymes reacting with gaseous substrates
Yuka Kawahara-Nakagawa, Koji Nishikawa, Satoru Nakashima, Shota Inoue, Takehiro Ohta, Takashi Ogura, Yasuteru Shigeta, Katsuyuki Fukutani, Tatsuhiko Yagi, Yoshiki Higuchi
Protein Science 28 (3) 2019年3月[査読有り]
New Assay Method Based on Raman Spectroscopy for Enzymes Reacting with Gaseous Substrates
Kawahara-Nakagawa, Yuka, Nishikawa, Koji, Nakashima, Satoru, Inoue, Shota, Ohta, Takehiro, Ogura, Takashi, Shigeta, Yasuteru, Fukutani, Katsuyuki, Yagi, Tatsuhiko, Higuchi, Yoshiki
Protein science : a publication of the Protein Society 28 (3) 2019年1月[査読有り]
Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules
Ryuhei Harada, Yasuteru Shigeta
Advances in Quantum Chemistry 78 (78) 2019年[査読有り]
Protein Residue Networks from Energetic and Geometric Data: Are They Identical?
Vladimir Sladek, Hiroaki Tokiwa, Hitoshi Shimano, Yasuteru Shigeta
Journal of Chemical Theory and Computation 14 (12) 2018年12月[査読有り]
Synergetic Effects of Triplet-Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion
Ryuma Sato, Hirotaka Kitoh-Nishioka, Kenji Kamada, Toshiko Mizokuro, Kenji Kobayashi, Yasuteru Shigeta
Journal of Physical Chemistry Letters 9 (22) 2018年11月[査読有り]
Protein Residue Networks from Energetic and Geometric Data: Are They Identical?
Sladek, Vladimir, Tokiwa, Hiroaki, Shimano, Hitoshi, Shigeta, Yasuteru
Journal of chemical theory and computation 14 (12) 2018年11月
Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi
The journal of physical chemistry. B 122 (25) 2018年6月[査読有り]
On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 14 (6) 2018年6月[査読有り]
How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations
Harada, Ryuhei, Shigeta, Yasuteru
Physical chemistry chemical physics : PCCP 20 (26) 2018年6月[査読有り]
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月[査読有り]
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月[査読有り]
Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study
Harada, Ryuhei, Mashiko, Takako, Tachikawa, Masanori, Hiraoka, Shuichi, Shigeta, Yasuteru
Physical chemistry chemical physics : PCCP 20 (14) 2018年4月[査読有り]
Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
Chemical Physics Letters 698 2018年4月[査読有り]
Does Inactive Alkyl Chain Enhance Triplet-Triplet Annihilation of 9,10-Diphenylanthracene Derivatives?
Ryuma Sato, Hirotaka Kitoh-Nishioka, Kenji Kamada, Toshiko Mizokuro, Kenji Kobayashi, Yasuteru Shigeta
Journal of Physical Chemistry C 122 (10) 2018年3月[査読有り]
How low-resolution structural data predict the conformational changes of a protein: A study on data-driven molecular dynamics simulations
Ryuhei Harada, Yasuteru Shigeta
Physical Chemistry Chemical Physics 20 (26) 2018年[査読有り]
Coulomb and CH-φ interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities
Yuma Terai, Ryuma Sato, Takahiro Yumiba, Ryuhei Harada, Kohei Shimizu, Tatsuya Toga, Tomoko Ishikawa-Fujiwara, Takeshi Todo, Shigenori Iwai, Yasuteru Shigeta, Junpei Yamamoto
Nucleic Acids Research 46 (13) 2018年[査読有り]
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Masaki Hada, Shohei Saito, Sei'Ichi Tanaka, Ryuma Sato, Masahiko Yoshimura, Kazuhiro Mouri, Kyohei Matsuo, Shigehiro Yamaguchi, Mitsuo Hara, Yasuhiko Hayashi, Fynn Röhricht, Rainer Herges, Yasuteru Shigeta, Ken Onda, R. J. Dwayne Miller
Journal of the American Chemical Society 139 (44) 2017年11月[査読有り]
Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior
Hajime Yotsuji, Kenji Higashiguchi, Ryuma Sato, Yasuteru Shigeta, Kenji Matsuda
Chemistry - A European Journal 23 (60) 2017年10月[査読有り]
A Variety of Initial Velocities in Restarting Molecular Dynamics Simulations Promotes Protein Transitions
Yohei Munei, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters, 52 (5) 2023年6月[査読有り]
Sulfonylated Indeno[1,2-c]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors
Hengphasatporn, Kowi, Aiebchun, Thitinan, Mahalapbutr, Panupong, Auepattanapong, Atima, Khaikate, Onnicha, Choowongkomon, Kiattawee, Kuhakarn, Chutima, Meesin, Jatuporn, Shigeta, Yasuteru, Rungrotmongkol, Thanyada
ACS omega 8 (22) 2023年6月
1T/1H-SnS₂ Sheets for Electrochemical CO₂ Reduction to Formate
Kawabe, Yusuke, Ito, Yoshikazu, Hori, Yuta, Kukunuri, Suresh, Shiokawa, Fumiya, Nishiuchi, Tomohiko, Jeong, Samuel, Katagiri, Kosuke, Xi, Zeyu, Li, Zhikai, Shigeta, Yasuteru, Takahashi, Yasufumi
ACS nano 17 (12) 2023年6月
Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses
Munei, Yohei, Hengphasatporn, Kowi, Hori, Yuta, Harada, Ryuhei, Shigeta, Yasuteru
Journal of agricultural and food chemistry 71 (24) 2023年6月
Enantioselective Amino Acid interactions in Solution
Watanabe, Natsuki, Shoji, Mitsuo, Miyagawa, Koichi, Hori, Yuta, Boero, Mauro, Umemura, Masayuki, Shigeta, Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (21) 2023年5月[査読有り]
Helical Organic and Inorganic Polymers
So Hirata, Yasuteru Shigeta, Sotiris S. Xantheas, Rodney J. Bartlett
The Journal of Physical Chemistry B 2023年4月
Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids
Mitsuo Shoji, Yuya Kitazawa, Akimasa Sato, Natsuki Watanabe, Mauro Boero, Yasuteru Shigeta, Masayuki Umemura
The Journal of Physical Chemistry Letters 2023年4月
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres
Kudo, Genki, Hirao, Takumi, Yoshino, Ryunosuke, Shigeta, Yasuteru, Hirokawa, Takatsugu
BIOINFORMATICS 39 (4) 2023年4月[査読有り]
Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory
Watanabe, Natsuki, Hori, Yuta, Shoji, Mitsuo, Boero, Mauro, Shigeta, Yasuteru
CHIRALITY 35 (9) 2023年4月[査読有り]
In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease
Boonthaworn, Kanpong, Hengphasatporn, Kowi, Shigeta, Yasuteru, Chavasiri, Warinthorn, Rungrotmongkol, Thanyada, Ounjai, Puey
PEERJ 11 2023年4月[査読有り]
Biological advantage of the arrangements of C-phycocyanin chromophores in phycobilisome from the electronic energy transfer viewpoint
Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Shigeta, Yasuteru
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 96 (4) 2023年4月[査読有り]
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement
Nakanishi, Takumi, Hori, Yuta, Shigeta, Yasuteru, Sato, Hiroyasu, Wu, Shuqi, Kiyanagi, Ryoji, Munakata, Koji, Ohhara, Takashi, Osamu, Sato
Physical Chemistry Chemical Physics 25 (17) 2023年4月[査読有り]
Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole–Quinone Conjunction
Shinya Sugiura, Takashi Kubo, Yohei Haketa, Yuta Hori, Yasuteru Shigeta, Hayato Sakai, Taku Hasobe, Hiromitsu Maeda
Journal of the American Chemical Society 145 (14) 2023年3月[査読有り]
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score.
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of computer-aided molecular design 2023年3月
シトクロムcの複合体形成過程の再現シミュレーション
下山紘充, 重田, 育照
Journal of Computer Chemistry Japan 21 (4) 2023年3月[査読有り]
Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory
Hori, Yuta, Sato, Ayaka, Yasuteru, Shigeta
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価
宗井, 陽平, 堀, 優太, Kowit, Hengphasatporn, 原田, 隆平, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究
渡辺, 七都稀, 堀, 優太, 庄司, 光男, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
X‐ray crystallographic and mutational analysis of the NylC precursor: Catalytic mechanism of autocleavage and substrate hydrolysis of nylon hydrolase
Seiji Negoro, Naoki Shibata, Dai‐ichiro Kato, Yusuke Tanaka, Kengo Yasuhira, Keisuke Nagai, Shohei Oshima, Yoko Furuno, Risa Yokoyama, Kaito Miyazaki, Masahiro Takeo, Kowit Hengphasatporn, Yasuteru Shigeta, Young‐Ho Lee, Yoshiki Higuchi
The FEBS Journal 2023年2月
Theoretical Study on the Regulating Mechanism of the Transition Between the Open-closed State of hCtBP2: A Combined Molecular Dynamics and Quantum Mechanical Interaction Analysis
Yamamoto, Yuta, Shigeta, Yasuteru
CHEMISTRY LETTERS 52 (3) 2023年2月[査読有り]
Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning
Nalinee Kongkaew, Kowit Hengphasatporn, Yuwanda Injongkol, Pitchayathida Mee-udorn, Liyi Shi, Panupong Mahalapbutr, Phornphimon Maitarad, Ryuhei Harada, Yasuteru Shigeta, Thanyada Rungrotmongkol, Alisa S. Vangnai
RSC Advances 13 (46) 2023年
New insights into the oxidation process from neutron and X-ray crystal structures of an O₂-sensitive [NiFe]-hydrogenase
Takeshi Hiromoto, Koji Nishikawa, Seiya Inoue, Hideaki Ogata, Yuta Hori, Katsuhiro Kusaka, Yu Hirano, Kazuo Kurihara, Yasuteru Shigeta, Taro Tamada, Yoshiki Higuchi
Chemical Science 2023年
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods
Harada, R., Morita, R., Shigeta, Y.
Journal of Chemical Information and Modeling 63 (1) 2023年
Specific zinc binding to heliorhodopsin
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Physical Chemistry Chemical Physics 25 (4) 2023年
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System
Naphat Loeanurit, Truong Lam Tuong, Van-Kieu Nguyen, Vipanee Vibulakhaophan, Kowit Hengphasatporn, Yasuteru Shigeta, Si Xian Ho, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Molecules 28 (3) 2023年1月
N-Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents
Nan Yadanar Lin Pyae, Arnatchai Maiuthed, Wongsakorn Phongsopitanun, Bongkot Ouengwanarat, Warongrit Sukma, Nitipol Srimongkolpithak, Jutharat Pengon, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Zin Zin Ei, Preedakorn Chunhacha, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supakarn Chamni
Molecules 28 (3) 2023年1月
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach
Sato, Ayaka, Hori, Yuta, Yasuteru, Shigeta
Inorganic Chemistry 62 (5) 2023年1月[査読有り]
Dynamical interaction analysis of proteins by a random forest-fragment molecular orbital (RF-FMO) method and application to Src tyrosine kinase
Yuta Yamamoto, Shogo Nakano, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 96 (1) 2022年12月
Systematic Search for Stabilizing Dopants in ZrO₂ and HfO₂ Using First-Principles Calculations
Yosuke Harashima, Hiroaki Koga, Zeyuan Ni, Takehiro Yonehara, Michio Katouda, Akira Notake, Hidefumi Matsui, Tsuyoshi Moriya, Mrinal Kanti Si, Ryu Hasunuma, Akira Uedono, Yasuteru Shigeta
2022 International Symposium on Semiconductor Manufacturing (ISSM) 2022年12月
Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Nature Communications 13 (1) 2022年12月
Autism-associated mutation in Hevin/Sparcl1 induces endoplasmic reticulum stress through structural instability
Takumi Taketomi, Takunori Yasuda, Rikuri Morita, Jaehyun Kim, Yasuteru Shigeta, Cagla Eroglu, Ryuhei Harada, Fuminori Tsuruta
Scientific Reports 12 (1) 2022年12月
Reaction Mechanism of Ancestral l-Lys α-Oxidase from Caulobacter Species Studied by Biochemical, Structural, and Computational Analysis
Tomoharu Motoyama, Yuta Yamamoto, Chiharu Ishida, Fumihito Hasebe, Yui Kawamura, Yasuteru Shigeta, Sohei Ito, Shogo Nakano
ACS Omega 7 (48) 2022年11月
Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
Hengphasatporn, Kowi, Harada, Ryuhei, Wilasluck, Patcharin, Deetanya, Peerapon, Sukandar, Edwin R, Chavasiri, Warinthorn, Suroengrit, Aphinya, Boonyasuppayakorn, Siwaporn, Rungrotmongkol, Thanyada, Wangkanont, Kittikhun, Shigeta, Yasuteru
Scientific reports 12 (1) 2022年10月
Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase
Mitsuo Shoji, Takeshi Murakawa, Shota Nakanishi, Mauro Boero, Yasuteru Shigeta, Hideyuki Hayashi, Toshihide Okajima
CHEMICAL SCIENCE 13 (36) 2022年9月
Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses
Mitsuo, Shoji, Natsuki, Watanabe, Hori, Yuta, Kenji, Furuya, Masayuki, Umemura, Mauro, Boero, Yasuteru, Shigeta
ASTROBIOLOGY 22 (9) 2022年9月[査読有り]
Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space
Hori, Yuta, Nakamura, Honami, Sakawa, Takahide, Natsuki, Watanabe, Kayanuma, Megumi, Mitsuo, Shoji, Masayuki, Umemura, Yasuteru, Shigeta
ASTROBIOLOGY 22 (11) 2022年9月[査読有り]
The role of ATP in solubilizing RNA-binding protein fused in sarcoma
Aida, Hayato, Shigeta, Yasuteru, Harada, Ryuhei
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 90 (8) 2022年8月[査読有り]
Structural Validation by the G-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 62 (14) 2022年7月
Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation
Nagatomo, Shigenori, Shoji, Mitsuo, Terada, Takuto, Nakatani, Kiyoharu, Shigeta, Yasuteru, Hirota, Shun, Yanagisawa, Sachiko, Kubo, Minoru, Kitagawa, Teizo, Nagai, Masako, Ohki, Mio, Park, Sam-Yong, Shibayama, Naoya
BIOPHYSICAL JOURNAL 121 (14) 2022年6月[査読有り]
Semi-Synthesis of N-Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities
Rattanaporn Wansri, Aye Chan Khine Lin, Jutharat Pengon, Sumalee Kamchonwongpaisan, Nitipol Srimongkolpithak, Roonglawan Rattanajak, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Jatupol Liangsakul, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Taksina Chuanasa, Wanchai De-eknamkul, Supot Hannongbua, Thanyada Rungrotmongkol, Supakarn Chamni
Molecules 27 (9) 2022年4月
Halogenated baicalein as a promising antiviral agent toward SARS-CoV-2 main protease
Hengphasatporn, Kowi, Wilasluck, P, Deetanya, P, Wangkanont, K, Chavasiri, W, Visitchanakun, P, Leelahavanichkul, A, Paunrat, W, Boonyasuppayakorn, S, Rungrotmongkol, T, Hannongbua, S, Shigeta, Yasuteru
JOURNAL OF CHEMICAL INFORMATION AND MODELING 62 (6) 2022年3月[査読有り]
Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD
Aida, Hayato, Shigeta, Yasuteru, Harada, Ryuhei
Materials 15 (4) 2022年2月[査読有り]
Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1
Yasuda, Takunori, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
Journal of molecular biology 434 (2) 2022年1月
抗体軽鎖四量体の立体構造の理論解析
Lian Duan, Hengphasatporn Kowi, 重田育照
JCPE Journal 21 (4) 2022年
中分子の膜透過性に対する計算手法の検討
高橋輝行, Hengphasatporn Kowi, 原田隆平, 重田育照
JCPE Journal 21 (4) 2022年
Corrigendum to: Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons (ChemPhysChem, (2021), 22, 19, (1989-1995), 10.1002/cphc.202100397)
Xu, T., Nie, X., Li, S., Yang, Y., Fr{"u}chtl, H., van Mourik, T., Kirk, S.R., Paterson, M.J., Shigeta, Y., Jenkins, S.
ChemPhysChem 23 (5) 2022年
Evaluation of an Appropriate Standard Hydrogen Electrode Potential for Computing Redox Potentials of Catechins with Density Functional Theory
Duan, L., Takano, Y., Shigeta, Y.
Chemistry Letters 51 (7) 2022年
Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity
Patigo, A., Hengphasatporn, K., Cao, V., Paunrat, W., Vijara, N., Chokmahasarn, T., Maitarad, P., Rungrotmongkol, T., Shigeta, Y., Boonyasuppayakorn, S., Khotavivattana, T.
Scientific Reports 12 (1) 2022年
Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases
Sanachai, K., Mahalapbutr, P., Hengphasatporn, K., Shigeta, Y., Seetaha, S., Tabtimmai, L., Langer, T., Wolschann, P., Kittikool, T., Yotphan, S., Choowongkomon, K., Rungrotmongkol, T.
ACS Omega 7 (37) 2022年
Vacancy-type defects in TiN/ZrO₂/TiN capacitors probed by monoenergetic positron beams
Uedono, A., Takahashi, N., Hasunuma, R., Harashima, Y., Shigeta, Y., Ni, Z., Matsui, H., Notake, A., Kubo, A., Moriya, T., Michishio, K., Oshima, N., Ishibashi, S.
Thin Solid Films 762 2022年
Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace
Yasuda, T., Morita, R., Shigeta, Y., Harada, R.
Journal of Chemical Information and Modeling 62 (23) 2022年
Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute
Yuki Mitsuta, Toshio Asada, Yasuteru Shigeta
Physical Chemistry Chemical Physics 2022年
Supramolecular polymerization of thiobarbituric acid naphthalene dye
Takumi Aizawa, Maika Kawaura, Takashi Kajitani, Kowit Hengphasatporn, Yasuteru Shigeta, Shiki Yagai
Chemical Communications 58 (67) 2022年
Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation
Li, Zi, Yang, Yong, Xu, Tianlv, Fruchtl, Herber, van Mourik, Tanja, Paterson, Martin J, Shigeta, Yasuteru, Kirk, Steven R, Jenkins, Samantha
JOURNAL OF COMPUTATIONAL CHEMISTRY 43 (3) 2022年1月[査読有り]
Residue Folding Degree-Relationship to Secondary Structure Categories and Use as Collective Variable
Sladek, Vladimir, Harada, Ryuhei, Shigeta, Yasuteru
International Journal of Molecular Sciences 22 (23) 2021年12月[査読有り]
Recent developments of computational methods for pKa pre-diction based on electronic structure theory with solvation models
Fujiki, R, Matsui, T, Shigeta, Yasuteru, Nakano, H, Yoshida, N
Multidisciplinary Scientific Journal 4 (4) 2021年12月[査読有り]
A Free Energy Landscape Analysis of Calmodulin Obtained from an NMR-data Utilized Multi-scale Divide-and-conquer Molecular Dynamics Simulation
Shimoyama, Hiromitsu, Shigeta, Yasuteru
LIFE-BASEL 11 (11) 2021年12月[査読有り]
Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate
Dekura, Shun, Sunairi, Yoshiya, Okamoto, Kei, Takeiri, Fumitaka, Kobayashi, Genki, Hori, Yuta, Shigeta, Yasuteru, Mori, Hatsumi
Solid State Ionics 372 2021年12月[査読有り]
Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations
Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
The journal of physical chemistry. B 125 (46) 2021年11月
Control of chirality, bond flexing and anharmonicity in an electric field
Li, Zi, Nie, Xing, Xu, Tianlv, Li, Shuman, Yang, Yong, Fruchtl, Herber, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru, Jenkins, Samantha
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121 (22) 2021年11月[査読有り]
A post-process to estimate an approximated minimal free energy path based on local centroids
Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
CHEMICAL PHYSICS LETTERS 782 2021年11月[査読有り]
Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region
Xie, Cheng, Shimoyama, Hiromitsu, Yamanaka, Masaru, Nagao, Satoshi, Komori, Hirofumi, Shibata, Naoki, Higuchi, Yoshiki, Shigeta, Yasuteru, Hirota, Shun
RSC ADVANCES 11 (59) 2021年11月[査読有り]
Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads
Hengphasatporn, Kowi, Kaewmalai, Benyapa, Jansongsaeng, Somruedee, Badavath, Vishnu Nayak, Saelee, Thanaphon, Chokmahasarn, Thamonwan, Khotavivattana, Tanatorn, Shigeta, Yasuteru, Rungrotmongkol, Thanyada, Boonyasuppayakorn, Siwaporn
MOLECULES 26 (22) 2021年11月[査読有り]
Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons
Xu, Tianlv, Nie, Xing, Li, Shuman, Yang, Yong, Fruchtl, Herber, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru, Jenkins, Samantha
CHEMPHYSCHEM 22 (19) 2021年10月[査読有り]
Integrate in silico studies on the role of nicotinamide adenine dinucleotide (NADH) binding in activating C-terminal binding protein 2 (CtBP2)
Tsukasa, Aoyagi, Yoshino, Ryunosuke, Yuki, Mitsuta, Rikuri, Morita, Ryuhei, Harada, Yasuteru, Shigeta
Chemistry Letters 51 (1) 2021年10月[査読有り]
Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations
Yanagi, Koki, Mitsuta, Yuki, Takaoka, Kenta, Takahashi, Teruyuki, Hengphasatporn, Kowi, Harada, Ryuhei, Shigeta, Yasuteru
Chemistry Letters 50 (12) 2021年9月[査読有り]
Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence
Ashida, Sho, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS Epub (2) 2021年9月[査読有り]
Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins
Yasuda, Takunori, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17 (9) 2021年9月[査読有り]
On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure
Saeki, Yuri, Kayanuma, Megumi, Nitta, Aki, Shigeta, Yasuteru, Kawamura, Izuru, Nakagawa, Tetsuya, Ubukata, Takashi, Yokoyama, Yasushi
JOURNAL OF ORGANIC CHEMISTRY 86 (18) 2021年9月[査読有り]
Solvophobicity-directed assembly of microporous molecular crystals
Yamagishi, Hiroshi, Tsunoda, Monika, Iwai, Kohei, Hengphasatporn, Kowi, Shigeta, Yasuteru, Sato, Hiroyasu, Yamamoto, Yohei
COMMUNICATIONS CHEMISTRY 4 (1) 2021年8月
Could London Dispersion Force Control Regioselective (2 + 2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes
Takashi Ikawa, Yuta Yamamoto, Akito Heguri, Yutaka Fukumoto, Tomonari Murakami, Akira Takagi, Yuto Masuda, Kenzo Yahata, Hiroshi Aoyama, Yasuteru Shigeta, Hiroaki Tokiwa, Shuji Akai
Journal of the American Chemical Society 143 (29) 2021年7月
pyProGA-A PyMOL plugin for protein residue network analysis
Sladek, Vladimir, Yamamoto, Yuta, Harada, Ryuhei, Shoji, Mitsuo, Shigeta, Yasuteru, Sladek, Vladimir
PLOS ONE 16 (7) 2021年7月[査読有り]
A Practical Prediction of LogP(o/w) through Semiempirical Electronic Structure Calculations with Dielectric Continuum Model
Takahashi, Teruyuki, Matsui, Toru, Hengphasatporn, Kowi, Shigeta, Yasuteru
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 94 (7) 2021年7月
Ion-pairing pi-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
Yoshifumi Sasano, Hiroki Tanaka, Yohei Haketa, Yoichi Kobayashi, Yukihide Ishibashi, Tatsuki Morimoto, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Tsuyoshi Asahi, Hiromitsu Maeda
CHEMICAL SCIENCE 12 (28) 2021年7月
Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics
Hori, Yuta, Dekura, Shun, Sunairi, Yoshiya, Ida, Tomonori, Mizuno, Motohiro, Mori, Hatsumi, Shigeta, Yasuteru
The Journal of Physical Chemistry Letters 12 (22) 2021年6月[査読有り]
Comparison between the Light-Harvesting Mechanisms of Type-I Photosynthetic Reaction Centers of Heliobacteria and Photosystem I: Pigment Site Energy Distribution and Exciton State.
Akihiro Kimura, Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Shigeru Itoh
The journal of physical chemistry. B 125 (15) 2021年4月
Comprehensive Predictions of Secondary Structures for Comparative Analysis in Different Species
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Structural Biology 213 (2) 2021年4月
Structural and functional characterization of nylon hydrolases
Negoro, Seiji, Kato, Dai-Ichiro, Ohki, Taku, Yasuhira, Kengo, Kawashima, Yasuyuki, Nagai, Keisuke, Takeo, Masahiro, Shibata, Naoki, Kamiya, Katsumasa, Shigeta, Yasuteru
Methods in enzymology 648 2021年4月[査読有り]
Structure, solubility, and permeability relationships in a diverse middle molecule library
Miyachi, Hiroyuki, Kanamitsu, Kayoko, Ishii, Mayumi, Watanabe, Eri, Katsuyama, Akira, Otsuguro, Satoko, Yakushiji, Fumika, Watanabe, Mizuki, Matsui, Kouhei, Sato, Yukina, Shuto, Satoshi, Tadokoro, Takashi, Kita, Shunsuke, Matsumaru, Takanori, Matsuda, Akira, Hirose, Tomoyasu, Iwatsuki, Masato, Shigeta, Yasuteru, Nagano, Tetsuo, Kojima, Hirotatsu, Ichikawa, Satoshi, Sunazuka, Toshiaki, Maenaka, Katsumi
Bioorganic & medicinal chemistry letters 37 2021年4月[査読有り]
Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase
Yamasaki, Sotaro, Shoji, Mitsuo, Kayanuma, Megumi, Sladek, Vladimir, Inaoka, Daniel Ken, Matsuo, Yuichi, Shiba, Tomoo, Young, Luke, Moore, Anthony L, Kita, Kiyoshi, Shigeta, Yasuteru
Biochimica et biophysica acta. Bioenergetics 1862 (4) 2021年4月[査読有り]
Theoretical Prediction of the Redox Potential of Catechins with First Principle Calculation
Duan, Lian, Takano, Yu, Shigeta, Yasuteru
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 20 (4) 2021年3月[査読有り]
環状ペプチドの膜透過における溶媒和自由エネルギー計算
栁, 昂輝, 原田, 隆平, 満田, 祐樹, 重田育照
日本コンピュータ化学会 19 (4) 2021年3月[査読有り]
Comprehensive Analysis of Intrinsically Disordered Regions to Elucidate Their Physical Properties using a Modified Parameter
Aida, Hayato, Harada, Ryuhei, Shigeta, Yasuteru, Tomii, Kentaro
BIOPHYSICAL JOURNAL 120 (3::1) 2021年2月[査読有り]
Computational Analysis Reveals a Critical Point Mutation in the -Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus
Yamamoto, Yuta, Nakano, Shogo, Seki, Fumio, Shigeta, Yasuteru, Ito, Sohei, Tokiwa, Hiroaki, Takeda, Makoto
Molecules (Basel, Switzerland) 26 (5) 2021年2月[査読有り]
プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明
Hori, Yuta, Suetake, Toshiya, Ida, Tomonori, Mizuno, Motohiro, Shigeta, Yasuteru
The Journal of Computer Chemistry, Japan 19 (4) 2021年2月[査読有り]
Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification
Deetanya, Peerapon, Hengphasatporn, Kowi, Wilasluck, Patcharin, Shigeta, Yasuteru, Rungrotmongkol, Thanyada, Wangkanont, Kittikhun
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL 19 2021年[査読有り]
Estimation of the relative contributions to the electronic energy transfer rates based on Forster theory: The case of C-phycocyanin chromophores
Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Boero, Mauro, Shigeta, Yasuteru
Biophysics and physicobiology 18 2021年[査読有り]
In Silico Mutational Analyses Reveal Different Ligand-Binding Abilities of Double Pockets of Medaka Fish Taste Receptor Type 1 Essential for Efficient Taste Recognitions
Hayato Aida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Physical Chemistry Chemical Physics 23 (36) 2021年
AnalysisFMO Toolkit: A PyMOL Plugin for 3D-Visualization of Interaction Energies in Proteins (3D-VIEP) Calculated by the FMO Method
Takaki Tokiwa, Shogo Nakano, Hiroaki Tokiwa, Yasuteru Shigeta
Recent Advances of the Fragment Molecular Orbital Method 2021年
Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies
Hirotaka Kitoh-Nishioka, Ryuma Sato, Yasuteru Shigeta, Koji Ando
Recent Advances of the Fragment Molecular Orbital Method 2021年
Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration
Hirotaka Kitoh-Nishioka, Hiroaki Umeda, Yasuteru Shigeta
Recent Advances of the Fragment Molecular Orbital Method 2021年
Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins
Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
Bulletin of the Chemical Society of Japan 94 (1) 2021年1月[査読有り]
The Folding of Trp-cage is Regulated by Stochastic Flip of the Side Chain of Tryptophan
Yasuda, Takunori, Shigeta, Yasuteru, Harada, Ryuhei
CHEMISTRY LETTERS 50 (1) 2021年1月[査読有り]
Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties
Nakamura, Kazuto, Sugiura, Shinya, Araoka, Fumito, Aya, Satoshi, Takanishi, Yoichi, Watanabe, Go, Sato, Ryuma, Shigeta, Yasuteru, Maeda, Hiromitsu
Organic letters 23 (2) 2021年1月[査読有り]
Agonist and Antagonist-Diverted Twisting Motions of a Single TRPV1 Channel
Fujimura, Shoko, Mio, Kazuhiro, Kuramochi, Masahiro, Sekiguchi, Hiroshi, Ikezaki, Keigo, Mio, Muneyo, Hengphasatporn, Kowit, Shigeta, Yasuteru, Kubo, Tai, Sasaki, Yuji C
JOURNAL OF PHYSICAL CHEMISTRY B 124 (51) 2020年12月[査読有り]
Molecular Mechanism for the Actin-Binding Domain of alpha-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments
Morita, Rikuri, Nakano, Kentaro, Shigeta, Yasuteru, Harada, Ryuhei
JOURNAL OF PHYSICAL CHEMISTRY B 124 (39) 2020年10月[査読有り]
Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase
Shoji, Mitsuo, Murakawa, Takeshi, Boero, Mauro, Shigeta, Yasuteru, Hayashi, Hideyuki, Okajima, Toshihide
RSC ADVANCES 10 (63) 2020年10月[査読有り]
Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations
Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro
Chemistry Letters 50 (1) 2020年10月[査読有り]
Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations
Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro
Chemistry Letters 50 (1) 2020年10月[査読有り]
Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method
Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Koji Ando
The Journal of chemical physics 153 (10) 2020年9月[査読有り]
Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity
Siwaporn Boonyasuppayakorn, Thanaphon Saelee, Peerapat Visitchanakun, Asada Leelahavanichkul, Kowit Hengphasatporn, Yasuteru Shigeta, Thao Nguyen Thanh Huynh, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Molecules 25 (18) 2020年9月[査読有り]
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 60 (8) 2020年8月[査読有り]
Reaction mechanism of: N-cyclopropylglycine oxidation by monomeric sarcosine oxidase
Mitsuo Shoji, Yukihiro Abe, Mauro Boero, Yasuteru Shigeta, Yoshiaki Nishiya
Physical Chemistry Chemical Physics 22 (29) 2020年8月[査読有り]
Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties
Haketa, Yohei, Miyasue, Mika, Kobayashi, Yoichi, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Tamai, Naoto, Maeda, Hiromitsu
Journal of the American Chemical Society 142 (38) 2020年8月[査読有り]
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics
Yasuda, Takunori, Shigeta, Yasuteru, Harada, Ryuhei
Journal of chemical information and modeling 60 (8) 2020年8月[査読有り]
Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins
Hayato Aida, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters 49 (7) 2020年7月[査読有り]
The dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is driven by their structural flexibilities
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters 49 (7) 2020年7月[査読有り]
Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations
Yuki Mitsuta, Yasuteru Shigeta
Journal of Chemical Theory and Computation 16 (6) 2020年6月[査読有り]
Comprehensive Predictions of Secondary Structures on Proteins of Various Organisms
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Molecular Biology, in preparation 2020年6月[査読有り]
Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD
Ryuhei Harada, Kota Yamaguchi, Yasuteru Shigeta
Journal of Chemical Theory and Computation, in preparation 16 (10) 2020年6月[査読有り]
Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing
Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima
Proceedings of the National Academy of Sciences of the United States of America 117 (20) 2020年5月[査読有り]
Understanding the detection mechanisms and ability of molecular hydrogen on three-dimensional bicontinuous nanoporous reduced graphene oxide
Yoshikazu Ito, Megumi Kayanuma, Yasuteru Shigeta, Jun Ichi Fujita, Yoichi Tanabe
Materials 13 (10) 2020年5月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi
JOURNAL OF BIOCHEMISTRY 167 (4) 2020年4月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi
Journal of biochemistry 167 (4) 2020年4月[査読有り]
Distribution of counter ions in negatively-charged lipid/water/air interface: Molecular dynamics study
Teruyuki Takahashi, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 49 (4) 2020年4月[査読有り]
Target identification using homopharma and network-based methods for predicting compounds against dengue virus-infected cells
Kowit Hengphasatporn, Kitiporn Plaimas, Apichat Suratanee, Peemapat Wongsriphisant, Jinn Moon Yang, Yasuteru Shigeta, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol
Molecules 25 (8) 2020年4月[査読有り]
Split Conformation of Chaetomium Thermophilum Hsp104 Disaggregase
Inoue Yosuke, Hanazono Yuya, Noi Kentaro, Kawamoto Akihiro, Kimatsuka Masato, Harada Ryuhei, Takeda Kazuki, Iwamasa Natsuki, Noguchi Keiichi, Shigeta Yasuteru, Namba Keiichi, Ogura Teru, Miki Kunio, Shinohara Kyosuke, Yohda Masafumi
Science Advances, submitted 29 (7) 2020年4月[査読有り]
Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics
Hori, Yuta, Suetake, Toshiya, Shiota, Yoshihito, Yoshizawa, Kazunari, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro
ACS Applied Polymer Materials 2 (4) 2020年4月[査読有り]
Protein Dynamics and the Folding Degree
Vladimir Sladek, Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 60 (3) 2020年3月[査読有り]
Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study
Kowit Hengphasatporn, Arthur Garon, Peter Wolschann, Thierry Langer, Shigeta Yasuteru, Thao N. T. Huynh, Warinthorn Chavasiri, Thanaphon Saelee, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol
SCIENTIA PHARMACEUTICA 88 (1) 2020年3月[査読有り]
Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem i
Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Shigeru Itoh, Akihiro Kimura
Journal of Physical Chemistry B 124 (2) 2020年1月[査読有り]
Photosynergetic Effects on Triplet–Triplet Annihilation Upconversion Processes in Solid Studied by Theory and Experiments
Kenji Kamada, Ryuma Sato, Toshiko Mizokuro, Hirotaka Kito-Nishioka, Yasuteru Shigeta
Photosynergetic Responses in Molecules and Molecular Aggregates 2020年
Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process
Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Boero, Mauro, Shigeta, Yasuteru
Bulletin of the Chemical Society of Japan 93 (12) 2020年[査読有り]
Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I
Kitoh-Nishioka, Hirotaka, Shigeta, Yasuteru, Itoh, Shigeru, Kimura, Akihiro
The journal of physical chemistry. B 124 (2) 2020年1月[査読有り]
Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms
Bodee Nutho, Panupong Mahalapbutr, Kowit Hengphasatporn, Nawanwat Chainuwong Pattaranggoon, Nattapon Simanon, Yasuteru Shigeta, Supot Hannongbua, Thanyada Rungrotmongkol
Biochemistry 59 (18) 2020年[査読有り]
Estimation of acid dissociation constants (PKA) of N-containing heterocycles in DMSO and transferability of Gibbs free energy in different solvent conditions
Kowit Hengphasatporn, Toru Matsui, Yasuteru Shigeta
Chemistry Letters 49 (3) 2020年[査読有り]
Intramolecular mode coupling of the isotopomers of water: A non-scalar charge density-derived perspective
Tian Tian, Tianlv Xu, Steven R. Kirk, Ian Tay Rongde, Yong Boon Tan, Sergei Manzhos, Yasuteru Shigeta, Samantha Jenkins
Physical Chemistry Chemical Physics 22 (4) 2020年[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (12) 2019年12月[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Harada, Ryuhei, Sladek, Vladimir, Shigeta, Yasuteru
Journal of chemical information and modeling 59 (12) 2019年12月[査読有り]
Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Molecular Graphics and Modelling 92 2019年11月[査読有り]
Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (9) 2019年9月[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein Dynamics
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Theory and Computation 15 (9) 2019年9月[査読有り]
Accessing the accuracy of density functional theory through structure and dynamics of the water-air interface
Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, Yuki Nagata
Journal of Physical Chemistry Letters 10 (17) 2019年9月[査読有り]
Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
Mitsuo Shoji, Hiroshi Isobe, Jian Ren Shen, Michihiro Suga, Fusamichi Akita, Koichi Miyagawa, Yasuteru Shigeta, Kizashi Yamaguchi
Chemical Physics Letters 730 2019年9月[査読有り]
First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Megumi Kayanuma, Mitsuo Shoji, Kenji Furuya, Katsumasa Kamiya, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
Journal of Physical Chemistry A 123 (26) 2019年7月[査読有り]
Pyrrole-Based π-System–Pt^II Complexes: Chiroptical Properties and Excited-State Dynamics with Microsecond Triplet Lifetimes
Goki Hirata, Yoichi Kobayashi, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Hiromitsu Maeda
Chemistry - A European Journal 25 (37) 2019年7月[査読有り]
Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking
Harada, Ryuhei, Yoshino, Ryunosuke, Nishizawa, Hiroaki, Shigeta, Yasuteru
Journal of molecular graphics & modelling 92 2019年7月[査読有り]
First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma, Megumi, Shoji, Mitsuo, Furuya, Kenji, Kamiya, Katsumasa, Aikawa, Yuri, Umemura, Masayuki, Shigeta, Yasuteru
The journal of physical chemistry. A 123 (26) 2019年7月[査読有り]
Pyrrole-Based π-System-Pt Complexes: Chiroptical Properties and Excited-State Dynamics with Microsecond Triplet Lifetimes
Hirata, Goki, Kobayashi, Yoichi, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Maeda, Hiromitsu
Chemistry (Weinheim an der Bergstrasse, Germany) 25 (37) 2019年7月[査読有り]
Reaction mechanism of non-enzymatic stereoselective formation of wine lactone
Akane Kyan, Megumi Kayanuma, Mitsuo Shoji, Yasuteru Shigeta
Chemical Physics Letters 725 2019年6月[査読有り]
Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Computational Chemistry 40 (15) 2019年6月[査読有り]
Numerical investigation of the nano-scale solutal Marangoni convections
Y. Imai, T. Yamamoto, A. Sekimoto, Y. Okano, R. Sato, Y. Shigeta
Journal of the Taiwan Institute of Chemical Engineers 98 (SI) 2019年5月[査読有り]
Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Tianlv Xu, Jia Hui Li, Roya Momen, Wei Jie Huang, Steven Robert Kirk, Yasuteru Shigeta, Samantha Jenkins
Journal of the American Chemical Society 141 (13) 2019年4月[査読有り]
Photosubstitution Reaction of cis-[Ru(bpy) 2 (CH 3 CN) 2 ] ²⁺ and cis-[Ru(bpy) 2 (NH 3 ) 2 ] ²⁺ in Aqueous Solution via Monoaqua Intermediate
Megumi Kayanuma, Mitsuo Shoji, Yasuteru Shigeta
Journal of Physical Chemistry A 123 (13) 2019年4月[査読有り]
In Silico Structural Modeling and Analysis of Elongation Factor-1 Alpha and Elongation Factor-like Protein
Kotaro Sakamoto, Megumi Kayanuma, Yuji Inagaki, Tetsuo Hashimoto, Yasuteru Shigeta
ACS Omega 4 (4) 2019年4月[査読有り]
Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Xu, Tianlv, Li, Jia Hui, Momen, Roya, Huang, Wei Jie, Kirk, Steven Robert, Shigeta, Yasuteru, Jenkins, Samantha
Journal of the American Chemical Society 141 (13) 2019年4月[査読有り]
New assay method based on Raman spectroscopy for enzymes reacting with gaseous substrates
Yuka Kawahara-Nakagawa, Koji Nishikawa, Satoru Nakashima, Shota Inoue, Takehiro Ohta, Takashi Ogura, Yasuteru Shigeta, Katsuyuki Fukutani, Tatsuhiko Yagi, Yoshiki Higuchi
Protein Science 28 (3) 2019年3月[査読有り]
Photosubstitution Reaction of cis-[Ru(bpy)(2)(CH3CN)(2)](2+) and cis-[Ru(bpy)(2)(NH3)(2)](2+) in Aqueous Solution via Monoaqua Intermediate
Kayanuma, Megumi, Shoji, Mitsuo, Shigeta, Yasuteru
The journal of physical chemistry. A 123 (13) 2019年3月[査読有り]
分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析
木間塚政人, 佐藤竜馬, 原田隆平, 庄司, 光男, 重田, 育照
Journal of Computer Chemistry Japan 17 (5) 2019年3月[査読有り]
First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy
Kieu My Bui, Jun Ichi Iwata, Yoshihiro Kangawa, Kenji Shiraishi, Yasuteru Shigeta, Atsushi Oshiyama
Journal of Crystal Growth 507 2019年2月[査読有り]
Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations
Takaki Tokiwa, Shogo Nakano, Yuta Yamamoto, Takeshi Ishikawa, Sohei Ito, Vladimir Sladek, Kaori Fukuzawa, Yuji Mochizuki, Hiroaki Tokiwa, Fuminori Misaizu, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (1) 2019年1月[査読有り]
Theoretical study of the photodissociation reaction of methanol
Megumi Kayanuma, Mitsuo Shoji, Kenji Furuya, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
Chemical Physics Letters 714 2019年1月[査読有り]
Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 15 (1) 2019年1月[査読有り]
計算化学的手法による水/オクタノール分配係数の研究
兒玉, 浩一, Arwansyah, Muhammad Saleh, 川口, 一朋, 松井, 亨, 重田, 育照, 長尾, 秀実
Journal of Computer Chemistry, Japan 18 (5) 2019年[査読有り]
Structural Changes in the Trinuclear Copper Center upon the Reduction of Bilirubin Oxidase (BOD)
T. Tokiwa, M. Shoji, V. Sladek, N. Shibata, Y. Higuchi, K. Kataoka, Y. Shigeta, F Misaizu
Molecules 24 (76) 2019年1月[査読有り]
Developments of Rare Event Sampling Methods for Proteins
Ryuhei Harada, Sladek Vladimir, Yasuteru Shigeta
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 18 (5) 2019年[査読有り]
New Assay Method Based on Raman Spectroscopy for Enzymes Reacting with Gaseous Substrates
Kawahara-Nakagawa, Yuka, Nishikawa, Koji, Nakashima, Satoru, Inoue, Shota, Ohta, Takehiro, Ogura, Takashi, Shigeta, Yasuteru, Fukutani, Katsuyuki, Yagi, Tatsuhiko, Higuchi, Yoshiki
Protein science : a publication of the Protein Society 28 (3) 2019年1月[査読有り]
Structural changes of the trinuclear copper center in bilirubin oxidase upon reduction
Takaki Tokiwa, Mitsuo Shoji, Vladimir Sladek, Naoki Shibata, Yoshiki Higuchi, Kunishige Kataoka, Takeshi Sakurai, Yasuteru Shigeta, Fuminori Misaizu
Molecules 24 (1) 2019年[査読有り]
Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations
Tokiwa, Takaki, Nakano, Shogo, Yamamoto, Yuta, Ishikawa, Takeshi, Ito, Sohei, Sladek, Vladimir, Fukuzawa, Kaori, Mochizuki, Yuji, Tokiwa, Hiroaki, Misaizu, Fuminori, Shigeta, Yasuteru
Journal of chemical information and modeling 59 (1) 2019年1月[査読有り]
Quadruply: N -methylated octaphyrin: A helical macrocycle exhibiting chiroptical properties and dynamic conformation changes correlated with helical and inner N -methyl orientations
Wakana Naito, Kazuki Urakawa, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Hiromitsu Maeda
Organic and Biomolecular Chemistry 17 (5) 2019年[査読有り]
Possible configurations of apo-form taste receptor type 1 (T1r) studied by microsecond-order molecular dynamics simulation
Hayato Aida, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 48 (4) 2019年[査読有り]
Effects of antifreezing protein from rhagium inquisitor binding on ice growth: A molecular dynamics study
Masato Kimatsuka, Ryuma Sato, Ryuhei Harada, Mitsuo Shoji, Yasuteru Shigeta
Chemistry Letters 48 (3) 2019年[査読有り]
Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules
Ryuhei Harada, Yasuteru Shigeta
Advances in Quantum Chemistry 78 (78) 2019年[査読有り]
Protein Residue Networks from Energetic and Geometric Data: Are They Identical?
Vladimir Sladek, Hiroaki Tokiwa, Hitoshi Shimano, Yasuteru Shigeta
Journal of Chemical Theory and Computation 14 (12) 2018年12月[査読有り]
Redox Potential-Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase
Mahfuza Akter, Takaki Tokiwa, Mitsuo Shoji, Koji Nishikawa, Yasuteru Shigeta, Takeshi Sakurai, Yoshiki Higuchi, Kunishige Kataoka, Naoki Shibata
Chemistry - A European Journal 24 (68) 2018年12月[査読有り]
Synergetic Effects of Triplet-Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion
Ryuma Sato, Hirotaka Kitoh-Nishioka, Kenji Kamada, Toshiko Mizokuro, Kenji Kobayashi, Yasuteru Shigeta
Journal of Physical Chemistry Letters 9 (22) 2018年11月[査読有り]
In Silico Structural Analysis of Elongation Factor-1 Alpha and Elongation Factor-Like
Kotaro Sakamoto, Megumi Kayanuma, Yasuteru Shigeta
PROTEIN SCIENCE 27 (1:SI) 2018年11月[査読有り]
Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride
Kieu My Bui, Jun Ichi Iwata, Yoshihiro Kangawa, Kenji Shiraishi, Yasuteru Shigeta, Atsushi Oshiyama
Journal of Physical Chemistry C 122 (43) 2018年11月[査読有り]
Protein Residue Networks from Energetic and Geometric Data: Are They Identical?
Sladek, Vladimir, Tokiwa, Hiroaki, Shimano, Hitoshi, Shigeta, Yasuteru
Journal of chemical theory and computation 14 (12) 2018年11月
Computational electrochemistry of a novel ferrocene derivative
Ali Ghiami-Shomami, Bahram Ghalami-Choobar, Yasuteru Shigeta
Journal of Molecular Graphics and Modelling 85 2018年10月[査読有り]
Selection rules on initial structures in parallel cascade selection molecular dynamics affect conformational sampling efficiency
Harada, Ryuhei, Shigeta, Yasuteru
Journal of molecular graphics & modelling 85 2018年9月[査読有り]
Computational electrochemistry of a novel ferrocene derivative
Ghiami-Shomami, Ali, Ghalami-Choobar, Bahram, Shigeta, Yasuteru
Journal of molecular graphics & modelling 85 2018年8月[査読有り]
A computational scheme of pK values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme
Fujiki, Ryo, Kasai, Yukako, Seno, Yuki, Matsui, Toru, Shigeta, Yasuteru, Yoshida, Norio, Nakano, Haruyuki
Physical chemistry chemical physics : PCCP 20 (43) 2018年8月[査読有り]
Redox potential-dependent formation of an unusual His-Trp bond in bilirubin oxidase
Akter, Mahfuza, Tokiwa, Takaki, Shoji, Mitsuo, Nishikawa, Koji, Shigeta, Yasuteru, Sakurai, Takeshi, Higuchi, Yoshiki, Kataoka, Kunishige, Shibata, Naoki
Chemistry (Weinheim an der Bergstrasse, Germany) 24 (68) 2018年8月[査読有り]
Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 58 (7) 2018年7月[査読有り]
Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi
The journal of physical chemistry. B 122 (25) 2018年6月[査読有り]
On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 14 (6) 2018年6月[査読有り]
Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi
The journal of physical chemistry. B 122 (25) 2018年6月[査読有り]
Dominant role of orbital splitting in determining cathode potential in O3 NaTMO2 compounds
M. Hussein N. Assadi, Yasuteru Shigeta
Journal of Power Sources 388 2018年6月[査読有り]
How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations
Harada, Ryuhei, Shigeta, Yasuteru
Physical chemistry chemical physics : PCCP 20 (26) 2018年6月[査読有り]
Novel techniques for observing structural dynamics of photoresponsive liquid crystals
Masaki Hada, Shohei Saito, Ryuma Sato, Kiyoshi Miyata, Yasuhiko Hayashi, Yasuteru Shigeta, Ken Onda
Journal of Visualized Experiments 2018 (135) 2018年5月[査読有り]
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月[査読有り]
On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins
Harada, Ryuhei, Shigeta, Yasuteru
Journal of chemical theory and computation 14 (6) 2018年5月[査読有り]
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月
Recent Extensions and Applications of Parallel Cascade Selection Molecular Dynamics Simulations
Harada Ryuhei, Shigeta Yasuteru
ACTIVITY REPORT 2017 / SUPERCOMPUTER CENTER, INSTITUTE FOR SOLID STATE PHYSICS, THE UNIVERSITY OF TOKYO (INVITED ARTICLE) 2018年5月
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月[査読有り]
Coulomb and CH-π interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities
Terai, Yuma, Sato, Ryuma, Yumiba, Takahiro, Harada, Ryuhei, Shimizu, Kohei, Toga, Tatsuya, Ishikawa-Fujiwara, Tomoko, Todo, Takeshi, Iwai, Shigenori, Shigeta, Yasuteru, Yamamoto, Junpei
Nucleic acids research Epub 2018年5月[査読有り]
光合成における酸素発生の反応機構
庄司, 光男, 磯部, 寛, 重田, 育照, 中嶋, 隆人, 山口, 兆
生物物理 58 (3) 2018年5月
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Masaki Hada, Shohei Saito, Ryuma Sato, Kiyoshi Miyata, Yasuhiko Hayashi, Yasuteru Shigeta, Ken Onda
JOVE-JOURNAL OF VISUALIZED EXPERIMENTS (135) 2018年5月[査読有り]
Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study
Harada, Ryuhei, Mashiko, Takako, Tachikawa, Masanori, Hiraoka, Shuichi, Shigeta, Yasuteru
Physical chemistry chemical physics : PCCP 20 (14) 2018年4月[査読有り]
Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
Chemical Physics Letters 698 2018年4月[査読有り]
Does Inactive Alkyl Chain Enhance Triplet-Triplet Annihilation of 9,10-Diphenylanthracene Derivatives?
Ryuma Sato, Hirotaka Kitoh-Nishioka, Kenji Kamada, Toshiko Mizokuro, Kenji Kobayashi, Yasuteru Shigeta
Journal of Physical Chemistry C 122 (10) 2018年3月[査読有り]
First-principles study of the formation of glycine-producing radicals from common interstellar species
Akimasa Sato, Yuya Kitazawa, Toshiro Ochi, Mitsuo Shoji, Yu Komatsu, Megumi Kayanuma, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
Molecular Astrophysics 10 2018年3月[査読有り]
First-principles study of the formation of glycine-producing radicals from common interstellar species
Akimasa Sato, Yuya Kitazawa, Toshiro Ochi, Mitsuo Shoji, Yu Komatsu, Megumi Kayanuma, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
MOLECULAR ASTROPHYSICS 10 2018年3月[査読有り]
An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics
Ryuhei Harada, Yasuteru Shigeta
Molecular Simulation 44 (3) 2018年2月[査読有り]
カスケード型並列分子動力学シミュレーションとマルコフ状態モデルを併用したタンパク質の自由エネルギー計算
原田, 隆平, 重田, 育照
日本物理学会講演概要集 73 2018年
How low-resolution structural data predict the conformational changes of a protein: A study on data-driven molecular dynamics simulations
Ryuhei Harada, Yasuteru Shigeta
Physical Chemistry Chemical Physics 20 (26) 2018年[査読有り]
Analyses on Dynamical Ordering of Protein Functions by Means of Cascade Selection Molecular Dynamics
Ryuhei Harada, Yasuteru Shigeta
JOURNAL OF COMPUTER CHEMISTRY-JAPAN 17 (1) 2018年[査読有り]
Coulomb and CH-φ interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities
Yuma Terai, Ryuma Sato, Takahiro Yumiba, Ryuhei Harada, Kohei Shimizu, Tatsuya Toga, Tomoko Ishikawa-Fujiwara, Takeshi Todo, Shigenori Iwai, Yasuteru Shigeta, Junpei Yamamoto
Nucleic Acids Research 46 (13) 2018年[査読有り]
Programed dynamical ordering in self-organization processes of a nanocube: A molecular dynamics study
Ryuhei Harada, Takako Mashiko, Masanori Tachikawa, Shuichi Hiraoka, Yasuteru Shigeta
Physical Chemistry Chemical Physics 20 (14) 2018年[査読有り]
A computational scheme of p: K a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme
Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
Physical Chemistry Chemical Physics 20 (43) 2018年[査読有り]
The binding structure and affinity of photodamaged duplex DNA with members of the photolyase/cryptochrome family: A computational study
Ryuma Sato, Ryuhei Harada, Yasuteru Shigeta
BIOPHYSICS AND PHYSICOBIOLOGY 15 2018年[査読有り]
カスケード選択型分子動力学法によるタンパク質機能の動的秩序解析
原田, 隆平, 重田, 育照
Journal of Computer Chemistry, Japan 17 (1) 2018年[査読有り]
The effect of octahedral distortions on the electronic properties and magnetic interactions in O3 NaTMO2 compounds (TM = Ti-Ni & Zr-Pd)
M. Hussein N. Assadi, Yasuteru Shigeta
RSC Advances 8 (25) 2018年[査読有り]
How does friction coefficient affect the conformational sampling efficiency of parallel cascade selection molecular dynamics?
Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 47 (9) 2018年[査読有り]
A theoretical study on redox potential and pKa of [2Fe-2S] cluster model from iron-sulfur proteins
Isman Kurniawan, Kazutomo Kawaguchi, Mitsuo Shoji, Toru Matsui, Yasuteru Shigeta, Hidemi Nagao
Bulletin of the Chemical Society of Japan 91 (9) 2018年[査読有り]
A practical approach for searching stable molecular structures by introducing repulsive interactions among walkers
Mitsuo Shoji, Megumi Kayanuma, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 91 (10) 2018年
The formation of hydrophobic core regulates the protein folding of villin elucidated with parallel cascade selection molecular dynamics
Ryuhei Harada, Hayato Aida, Yasuteru Shigeta
Chemistry Letters 47 (10) 2018年[査読有り]
High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction
M. Hussein N. Assadi, Marco Fronzi, Mike Ford, Yasuteru Shigeta
Journal of Materials Chemistry A 6 (47) 2018年[査読有り]
光応答カラムナー液晶の超高速構造解析
齊藤,尚平, 羽田,真毅, 重田,育照, 恩田,健
日本液晶学会討論会講演予稿集 2018 2018年
研究室だより「筑波大学計算科学研究センター生命科学研究部門重田研究室」
重田,育照
アンサンブル 20 (1) 2018年
生物学的レアイベントを再現予測するタンパク質構造サンプリング手法の開発
原田, 隆平, 重田, 育照
日本物理学会講演概要集 73 2018年
Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 57 (12) 2017年12月[査読有り]
Temperature-Shuffled Parallel Cascade Selection Molecular Dynamics Accelerates the Structural Transitions of Proteins
Harada Ryuhei, Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY 38 (31) 2017年12月[査読有り]
Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Computational Chemistry 38 (31) 2017年12月[査読有り]
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Masaki Hada, Shohei Saito, Sei'Ichi Tanaka, Ryuma Sato, Masahiko Yoshimura, Kazuhiro Mouri, Kyohei Matsuo, Shigehiro Yamaguchi, Mitsuo Hara, Yasuhiko Hayashi, Fynn Röhricht, Rainer Herges, Yasuteru Shigeta, Ken Onda, R. J. Dwayne Miller
Journal of the American Chemical Society 139 (44) 2017年11月[査読有り]
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Masaki Hada, Shohei Saito, Sei'Ichi Tanaka, Ryuma Sato, Masahiko Yoshimura, Kazuhiro Mouri, Kyohei Matsuo, Shigehiro Yamaguchi, Mitsuo Hara, Yasuhiko Hayashi, Fynn Röhricht, Rainer Herges, Yasuteru Shigeta, Ken Onda, R. J.Dwayne Miller
Journal of the American Chemical Society 139 (44) 2017年11月[査読有り]
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Masaki Hada, Shohei Saito, Sei'Ichi Tanaka, Ryuma Sato, Masahiko Yoshimura, Kazuhiro Mouri, Kyohei Matsuo, Shigehiro Yamaguchi, Mitsuo Hara, Yasuhiko Hayashi, Fynn Röhricht, Rainer Herges, Yasuteru Shigeta, Ken Onda, R. J. Dwayne Miller
Journal of the American Chemical Society 139 (44) 2017年11月[査読有り]
Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex
Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
Polyhedron 136 2017年11月[査読有り]
A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment
Megumi Kayanuma, Kaori Kidachi, Mitsuo Shoji, Yu Komatsu, Akimasa Sato, Yasuteru Shigeta, Yuri Aikawa, Masayuki Umemura
CHEMICAL PHYSICS LETTERS 687 2017年11月[査読有り]
Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches
Harada, Ryuhei, Shigeta, Yasuteru
Journal of chemical information and modeling 57 (12) 2017年11月[査読有り]
Cover Feature: Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior (Chem. Eur. J. 60/2017)
Hajime Yotsuji, Kenji Higashiguchi, Ryuma Sato, Yasuteru Shigeta, Kenji Matsuda
Chemistry - A European Journal 23 (60) 2017年10月
Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior
Hajime Yotsuji, Kenji Higashiguchi, Ryuma Sato, Yasuteru Shigeta, Kenji Matsuda
Chemistry - A European Journal 23 (60) 2017年10月[査読有り]
Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior
Hajime Yotsuji, Kenji Higashiguchi, Ryuma Sato, Yasuteru Shigeta, Kenji Matsuda
Chemistry - A European Journal 23 (60) 2017年10月[査読有り]
Mechanistic Insight into Weak Base-Catalyzed Generation of Carbon Monoxide from Phenyl Formate and Its Application to Catalytic Carbonylation at Room Temperature without Use of External Carbon Monoxide Gas
Hideyuki Konishi, Mika Matsubara, Keisuke Mori, Takaki Tokiwa, Sundaram Arulmozhiraja, Yuta Yamamoto, Yoshinobu Ishikawa, Hiroshi Hashimoto, Yasuteru Shigeta, Hiroaki Tokiwa, Kei Manabe
Advanced Synthesis and Catalysis 359 (20) 2017年10月[査読有り]
H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes
Yoshifumi Sasano, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Hiromitsu Maeda
The Journal of Organic Chemistry 82 (20) 2017年10月[査読有り]
H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes
Sasano, Yoshifumi, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Maeda, Hiromitsu
The Journal of organic chemistry 82 (20) 2017年10月[査読有り]
Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical Groups
Toru Matsui, Yasuteru Shigeta, Kenji Morihashi
Journal of Chemical Theory and Computation 13 (10) 2017年10月[査読有り]
Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical Groups
Toru Matsui, Yasuteru Shigeta, Kenji Morihashi
Journal of Chemical Theory and Computation 13 (10) 2017年10月[査読有り]
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada, Masaki, Saito, Shohei, Tanaka, Sei'ichi, Sato, Ryuma, Yoshimura, Masahiko, Mouri, Kazuhiro, Matsuo, Kyohei, Yamaguchi, Shigehiro, Hara, Mitsuo, Hayashi, Yasuhiko, Röhricht, Fynn, Herges, Rainer, Shigeta, Yasuteru, Onda, Ken, Miller, R J Dwayne
Journal of the American Chemical Society 139 2017年10月[査読有り]
Structural Dissimilarity Sampling with Dynamically Self-Guiding Selection
Harada Ryuhei, Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY 38 (22) 2017年8月[査読有り]
Structural dissimilarity sampling with dynamically self-guiding selection
Ryuhei Harada, Yasuteru Shigeta
Journal of Computational Chemistry 38 (22) 2017年8月[査読有り]
Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins
Harada, Ryuhei, Shigeta, Yasuteru
Journal of computational chemistry 38 (31) 2017年8月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Yuzuru Ujiie, Wataru Tanaka, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji, Takeshi Murakawa, Toyokazu Ishida, Yasuteru Shigeta, Hideyuki Hayashi
Journal of Physical Chemistry B 121 (22) 2017年6月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Ujiie Yuzuru, Tanaka Wataru, Hanaoka Kyohei, Harada Ryuhei, Kayanuma Megumi, Shoji Mitsuo, Murakawa Takeshi, Ishida Toyokazu, Shigeta Yasuteru, Hayashi Hideyuki
THE JOURNAL OF PHYSICAL CHEMISTRY B 121 (22) 2017年6月[査読有り]
Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer
Kobayashi Yoichi, Okajima Hajime, Sotome Hikaru, Yanai Takeshi, Mutoh Katsuya, Yoneda Yusuke, Shigeta Yasuteru, Sakamoto Akira, Miyasaka Hiroshi, Abe Jiro
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139 (18) 2017年5月[査読有り]
Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer
Yoichi Kobayashi, Hajime Okajima, Hikaru Sotome, Takeshi Yanai, Katsuya Mutoh, Yusuke Yoneda, Yasuteru Shigeta, Akira Sakamoto, Hiroshi Miyasaka, Jiro Abe
Journal of the American Chemical Society 139 (18) 2017年5月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Ujiie, Yuzuru, Tanaka, Wataru, Hanaoka, Kyohei, Harada, Ryuhei, Kayanuma, Megumi, Shoji, Mitsuo, Murakawa, Takeshi, Ishida, Toyokazu, Shigeta, Yasuteru, Hayashi, Hideyuki
The journal of physical chemistry. B 121 (22) 2017年5月[査読有り]
Structural Dissimilarity Sampling with Dynamically Self-Guiding Selection
Harada, Ryuhei, Shigeta, Yasuteru
Journal of computational chemistry 38 (22) 2017年5月[査読有り]
Identification of the Key Interactions in Structural transition Pathway of FtsZ from Staphylococcus Aureus
Fujita Junso, Harada Ryuhei, Maeda Yoko, Saito Yuki, Mizohata Eiichi, Inoue Tsuyoshi, Shigeta Yasuteru, Matsumura Hiroyoshi
JOURNAL OF STRUCTURAL BIOLOGY 198 (2) 2017年5月[査読有り]
Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus
Junso Fujita, Ryuhei Harada, Yoko Maeda, Yuki Saito, Eiichi Mizohata, Tsuyoshi Inoue, Yasuteru Shigeta, Hiroyoshi Matsumura
Journal of Structural Biology 198 (2) 2017年5月[査読有り]
Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus
Fujita, Junso, Harada, Ryuhei, Maeda, Yoko, Saito, Yuki, Mizohata, Eiichi, Inoue, Tsuyoshi, Shigeta, Yasuteru, Matsumura, Hiroyoshi
Journal of structural biology 198 (2) 2017年4月[査読有り]
Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer
Kobayashi, Yoichi, Okajima, Hajime, Sotome, Hikaru, Yanai, Takeshi, Mutoh, Katsuya, Yoneda, Yusuke, Shigeta, Yasuteru, Sakamoto, Akira, Miyasaka, Hiroshi, Abe, Jiro
Journal of the American Chemical Society 139 (18) 2017年4月[査読有り]
Common Folding Processes of Mini-Proteins: Partial Formations of Secondary Structures Initiate the Immediate Protein Folding
Harada Ryuhei, Takano Yu, Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY 38 (11) 2017年4月[査読有り]
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 38 (11) 2017年4月[査読有り]
Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 13 (3) 2017年3月[査読有り]
Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes
Yamakado, Ryohei, Ashida, Yukina, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Maeda, Hiromitsu
Chemistry (Weinheim an der Bergstrasse, Germany) 23 (17) 2017年3月[査読有り]
Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes
Ryohei Yamakado, Yukina Ashida, Ryuma Sato, Yasuteru Shigera, Nobuhiro Yasuda, Hiromitsu Maeda
Chemistry - A European Journal 23 (17) 2017年3月[査読有り]
Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins
Harada Ryuhei, Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13 (3) 2017年3月[査読有り]
Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016
Katsuhiko Ariga, Leonardo Bernasconi, Antonio Cammarata, Ayan Datta, Sergei Manzhos, Aurelien Perera, Jose Plata, Yasuteru Shigeta, Leonidas Tsetseris, Lijun Xu
Physical Chemistry Chemical Physics 19 (12) 2017年[査読有り]
Molecular dynamics simulation of the nanoscale solutal marangoni convection
Yosuke Imai, Takuya Yamamoto, Yasunori Okano, Ryuma Sato, Yasuteru Shigeta
ASEAN Journal of Chemical Engineering 17 (1) 2017年[査読有り]
Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes
Yamakado, Ryohei, Ashida, Yukina, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Maeda, Hiromitsu
Chemistry (Weinheim an der Bergstrasse, Germany) 23 (17) 2017年[査読有り]
Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures
Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Yasuteru Shigeta, Michihiro Suga, Fusamichi Akita, Jian Ren Shen, Kizashi Yamaguchi
Faraday Discussions 198 2017年[査読有り]
How does the number of initial structures affect the conformational sampling efficiency and quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 46 (6) 2017年[査読有り]
Theoretical analyses of triplettriplet annihilation process of 9,10-diphenylanthracene in solution
Ryuma Sato, Hirotaka Kitoh-Nishioka, Takeshi Yanai, Yasuteru Shigeta
Chemistry Letters 46 (6) 2017年[査読有り]
Dynamic specification of initial structures in parallel cascade selection molecular dynamics (PaCS-MD) efficiently promotes biologically relevant rare events
Ryuhei Harada, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 90 (11) 2017年[査読有り]
Classical cumulant dynamics for statistical chemical physics
Yasuteru Shigeta, Ryuhei Harada, Ryuma Sato, Hirotaka Kitoh-Nishioka, Thi Kieu My Bui, Akimasa Sato, Takaki Tokiwa, Akane Kyan, Yuki Ishii, Masato Kimatsuka, Sotaro Yamasaki, Megumi Kayanuma, Mitsuo Shoji
Molecular Simulation 43 (13-16) 2017年[査読有り]
A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment
Megumi Kayanuma, Kaori Kidachi, Mitsuo Shoji, Yu Komatsu, Akimasa Sato, Yasuteru Shigeta, Yuri Aikawa, Masayuki Umemura
Chemical Physics Letters 687 2017年[査読有り]
Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study
Shintaro Maekawa, Krzysztof Moorthi, Yasuteru Shigeta
Journal of Computational Chemistry 37 (32) 2016年12月[査読有り]
Molecular dynamics simulation of atomic-scale solutal Marangoni convection
Y. Imai, T. Yamamoto, Y. Okano, R. Sato, Y. Shigeta
Proceedings of 23th Regional Symposium on Chemical Engineering 2016年10月
Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes
Ryohei Yamakado, Ryuma Sato, Yasuteru Shigeta, Hiromitsu Maeda
Journal of Organic Chemistry 81 (18) 2016年9月[査読有り]
Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase
Seiji Negoro, Yasuyuki Kawashima, Naoki Shibata, Tatsuya Kobayashi, Takeshi Baba, Young Ho Lee, Katsumasa Kamiya, Yasuteru Shigeta, Keisuke Nagai, Ikki Takehara, Dai ichiro Kato, Masahiro Takeo, Yoshiki Higuchi
FEBS Letters 590 (18) 2016年9月
Ultrafast snapshots of the molecules twisting in liquid crystal state
Masaki Hada, Shohei Saito, Sei'ichi Tanaka, Ryuma Sato, Kyohei Matsuo, Mitsuo Hara, Yasuhiko Hayashi, Kazuhiro Mouri, Masahiko Yoshimura, Yasuteru Shigeta, Shigehiro Yamaguchi, Ken Onda, R. J.Dwayne Miller
Optics InfoBase Conference Papers 2016年7月[査読有り]
Doubly N-Methylated Porphyrinoids
Wakana Naito, Nobuhiro Yasuda, Tatsuki Morimoto, Yasuteru Shigeta, Hikaru Takaya, Ichiro Hisaki, Hiromitsu Maeda
Organic Letters 18 (12) 2016年6月[査読有り]
Protein folding and evolution
Harada,Ryuhei, Inagaki,Yuji, Yasuteru,Shigeta
Reference Module in Materials Science and Materials Engineering 2016年6月[査読有り]
TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Chemical Theory and Computation 12 (5) 2016年5月[査読有り]
Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study
Megumi Kayanuma, Mitsuo Shoji, Masafumi Yohda, Masafumi Odaka, Yasuteru Shigeta
Journal of Physical Chemistry B 120 (13) 2016年4月[査読有り]
Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Journal of Computational Chemistry 37 (8) 2016年3月[査読有り]
Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study
Shintaro Maekawa, Ryuma Sato, Kimihiko Hirao, Yasuteru Shigeta
Chemical Physics Letters 644 2016年1月[査読有り]
A fast convergent simulated annealing algorithm for protein-folding: Simulated annealing outlier flooding (sa-oflood) method
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 89 (11) 2016年[査読有り]
Molecular mechanisms of substrate specificities of uridine-cytidine kinase
Wataru Tanaka, Mitsuo Shoji, Fumiaki Tomoike, Yuzuru Ujiie, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Katsumasa Kamiya, Toyokazu Ishida, Ryoji Masui, Seiki Kuramitsu, Yasuteru Shigeta
BIOPHYSICS AND PHYSICOBIOLOGY 13 2016年[査読有り]
Theoretical analyses on a flipping mechanism of UV-induced DNA damage
Ryuma Sato, Ryuhei Harada, Yasuteru Shigeta
BIOPHYSICS AND PHYSICOBIOLOGY 13 2016年[査読有り]
プロトンの水和自由エネルギー: 酸解離定数および標準水素電極電位の高精度計算
松井, 亨, 喜屋武, 茜, 庄司, 光男, 重田, 育照
Journal of Computer Chemistry, Japan 15 (5) 2016年
Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Chemical Physics Letters 639 2015年10月[査読有り]
Molecular dynamics study on the key catalytic intermediates of threonine synthase
Mitsuo Shoji, Yuzuru Ujiie, Ryuhei Harada, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
PROTEIN SCIENCE 24 (1:SI) 2015年10月[査読有り]
GPGPU化OpenFMOによるFMO計算の性能評価
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
情報処理学会研究報告(Web) 2015 (HPC-151) 2015年9月
Performance of the divide-and-conquer approach used as an initial guess
Mitsuo,Shoji, Megumi,Kayanuma, Hiroaki,Umeda, Yasuteru,Shigeta
Chemical Physics Letters 634 2015年8月[査読有り]
Performance of the divide-and-conquer approach used as an initial guess
Mitsuo Shoji, Megumi Kayanuma, Hiroaki Umeda, Yasuteru Shigeta
Chemical Physics Letters 634 2015年6月[査読有り]
Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 36 (10) 2015年4月[査読有り]
Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase
Shintaro Maekawa, Toru Matsui, Kimihiko Hirao, Yasuteru Shigeta
Journal of Physical Chemistry B 119 (17) 2015年4月[査読有り]
Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Chemical Physics Letters 630 2015年4月[査読有り]
Simple, yet powerful methodologies for conformational sampling of proteins
Ryuhei Harada, Yu Takano, Takeshi Baba, Yasuteru Shigeta
Physical Chemistry Chemical Physics 17 (9) 2015年3月
Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano
Physical Chemistry Chemical Physics 17 (9) 2015年3月[査読有り]
A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase
Megumi Kayanuma, Kyohei Hanaoka, Mitsuo Shoji, Yasuteru Shigeta
Chemical Physics Letters 623 2015年3月[査読有り]
酵素による人工物質の分解反応シミュレーション
神谷克政, 重田,育照
シミュレーション 34 (1) 2015年3月[査読有り]
第一原理計算によるタンパク質のpK_aと構造機能相関
重田,育照, 松井,亨
日本物理学会講演概要集 70 (1) 2015年3月
液体の積分方程式を用いたタンパク質中アミノ酸のpKa予測手法の開発
笠井, 友佳子, 吉田, 紀生, 松井, 亨, 重田, 育照, 中野, 晴之
日本物理学会講演概要集 70 (1) 2015年3月
Hydration effects on enzyme-substrate complex of nylon oligomer hydrolase: Inter-fragment interaction energy study by the fragment molecular orbital method
Hiroyuki Ando, Yasuteru Shigeta, Takeshi Baba, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Masayoshi Nakano
Molecular Physics 113 (3-4) 2015年2月[査読有り]
Substitution effects on optical properties of iminonitroxide-substituted iminonitroxide diradical
Ryota Nakamura, Yasuteru Shigeta, Katsuki Okuno, Miki Hasegawa, Mayuko Fukushima, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, Masayoshi Nakano
Molecular Physics 113 (3-4) 2015年2月[査読有り]
Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: From induced-fit to acylation processes
Takeshi Baba, Mauro Boero, Katsumasa Kamiya, Hiroyuki Ando, Seiji Negoro, Masayoshi Nakano, Yasuteru Shigeta
Physical Chemistry Chemical Physics 17 (6) 2015年2月[査読有り]
Quantal cumulant dynamics for real-time simulations of quantum many-body systems
Yasuteru Shigeta, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji
International Journal of Quantum Chemistry 115 (5) 2015年2月
Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH
Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta
Journal of Physical Chemistry A 119 (2) 2015年1月[査読有り]
Protein folding pathways extracted by OFLOOD: Outlier flooding method
Ryuhei Harada, Tomotake Nakamura, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 36 (2) 2015年1月[査読有り]
Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Benoît Champagne, Edith Botek, Koji Ohta, Kenji Kamada, Takashi Kubo
AIP Conference Proceedings 1642 2015年[査読有り]
OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
日本コンピュータ化学会年会講演予稿集 2015 2015年
OpenFMOプログラムのGPGPU化
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
分子科学討論会講演プログラム&要旨(Web) 9th 2015年
Protein Folding Pathways Extracted by OFLOOD: Outlier FLOODing Method
Ryuhei Harada, Tomotake Nakamura, Yu Takano, Yasuteru Shigeta
JOURNAL OF COMPUTATIONAL CHEMISTRY 36 (2) 2015年1月[査読有り]
GPGPUクラスタ上でのFMO計算の性能評価
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐, 重田, 育照
Journal of Computer Chemistry, Japan 13 (6) 2015年[査読有り]
OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐, 重田, 育照
Journal of Computer Chemistry, Japan 14 (3) 2015年[査読有り]
A density functional study on the pKa of small polyprotic molecules
Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano, Yasuteru Shigeta
International Journal of Quantum Chemistry 114 (17) 2014年9月[査読有り]
Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: Size dependence and bond-length alternation effect
Hitoshi Fukui, Shota Takamuku, Taishi Yamada, Kotaro Fukuda, Taku Takebayashi, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Masayoshi Nakano
Inorganic Chemistry 53 (16) 2014年8月[査読有り]
タンパク質レアイベントを抽出する効率的構造サンプリング法(蛋白質: 構造機能相関,ポスター,第52回日本生物物理学会年会(2014年度))
Ryuhei,Harada, Yu,Takano, Yasuteru,Shigeta
生物物理 54 (1) 2014年8月
On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase
Takeshi Baba, Ryuhei Harada, Masayoshi Nakano, Yasuteru Shigeta
Journal of Computational Chemistry 35 (16) 2014年6月[査読有り]
Nylon-oligomer hydrolase promoting cleavage reactions in unnatural amide compounds
Katsumasa Kamiya, Takeshi Baba, Mauro Boero, Toru Matsui, Seiji Negoro, Yasuteru Shigeta
Journal of Physical Chemistry Letters 5 (7) 2014年4月[査読有り]
Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Chemical Physics 140 (12) 2014年3月[査読有り]
第一原理 Meta-Dynamics 法，Blue Moon Ensemble 法を用いた反応経路解析
馬場剛史, 安東寛之, 重田育照
アンサンブル 16 (1) 2014年
3P077 ウリジンシチジンキナーゼの基質結合相互作用についての理論的研究(01D. 蛋白質:機能,ポスター,第52回日本生物物理学会年会(2014年度))
Tanaka Wataru, Ujiie Yuzuru, Tomoike Fumiaki, Shoji Mitsuo, Kayanuma Megumi, Masui Ryoji, Kuramitsu Seiki, Shigeta Yasuteru
生物物理 54 (1) 2014年
3P076 トレオニン合成酵素の反応制御機構解明のための分子動力学計算 : 反応中間体間自由エネルギー評価(01D. 蛋白質:機能,ポスター,第52回日本生物物理学会年会(2014年度))
Ujiie Yuzuru, Tanaka Wataru, Shoji Mitsuo, Kayanuma Megumi, Shigeta Yasuteru, Machida Yasuhiro, Murakawa Takeshi, Hayashi Hideyuki
生物物理 54 (1) 2014年
1P074 ニトリルヒドラターゼ(NHase)によるアミド生成機構に関する理論的研究(01D. 蛋白質 : 機能,ポスター,第52回日本生物物理学会年会(2014年度))
Kayanuma Megumi, Shoji Mitsuo, Shigeta Yasuteru
生物物理 54 (1) 2014年
GPGPU化Fock行列計算ルーチンのOpenFMOへの組み込み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
分子科学討論会講演プログラム&要旨(Web) 8th 2014年
GPGPUクラスタ上でのFMO計算の性能評価
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
日本コンピュータ化学会年会講演予稿集 2014 2014年
A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: A two-dimensional approach
Shabbir Muhammad, Hongliang Xu, Zhongmin Su, Kotaro Fukuda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
Dalton Transactions 42 (42) 2013年11月[査読有り]
Binding of a positron to nucleic base molecules and their Pairs
Katsuhiko Koyanagi, Yukiumi Kita, Yasuteru Shigeta, Masanori Tachikawa
ChemPhysChem 14 (15) 2013年10月[査読有り]
Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents
Tomoya Inui, Yasuteru Shigeta, Katsuki Okuno, Takeshi Baba, Ryohei Kishi, Masayoshi Nakano
Journal of Computational Chemistry 34 (27) 2013年10月[査読有り]
Photochromic switching of diradical character: Design of efficient nonlinear optical switches
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano
Journal of Physical Chemistry Letters 4 (15) 2013年8月[査読有り]
A density functional theory based protocol to compute the redox potential of transition metal complex with the correction of pseudo-counterion: General theory and applications
Toru Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsutaka Okumura
Journal of Chemical Theory and Computation 9 (7) 2013年7月[査読有り]
量子化学工学における光機能性物質設計
重田,育照
特集「化学工学に展開する量子化学計算」化学工学会誌 77 2013年6月[査読有り]
イミノニトロキシドジラジカルからランタニドへのエネルギー移動
福嶋真由子, 竹内利明, 鈴木修一, 小嵜正敏, 岡田惠次, 重田育照, 長谷川美貴
希土類 = Rare earths (62) 2013年5月[査読有り]
Atom-scale reaction pathways and free-energy landscapes in oxygen plasma etching of graphene
Kenichi Koizumi, Mauro Boero, Yasuteru Shigeta, Atsushi Oshiyama
Journal of Physical Chemistry Letters 4 (10) 2013年5月[査読有り]
第一原理計算による生体内酵素反応の理論解析
重田,育照
豊田研究報告 66 2013年5月[査読有り]
Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes
Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
International Journal of Quantum Chemistry 113 (4) 2013年2月[査読有り]
Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes
Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
International Journal of Quantum Chemistry 113 (4) 2013年2月[査読有り]
Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes
Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
International Journal of Quantum Chemistry 113 (4) 2013年2月[査読有り]
Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters
Yasuteru Shigeta, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi, Masayoshi Nakano
International Journal of Quantum Chemistry 113 (3) 2013年2月[査読有り]
Synthesis and characterization of quarteranthene: Elucidating the characteristics of the edge state of graphene nanoribbons at the molecular level
Akihito Konishi, Yasukazu Hirao, Kouzou Matsumoto, Hiroyuki Kurata, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano, Kazuya Tokunaga, Kenji Kamada, Takashi Kubo
Journal of the American Chemical Society 135 (4) 2013年1月[査読有り]
Interplay between the diradical character and third-order nonlinear optical properties in fullerene systems
Shabbir Muhammad, Kotaro Fukuda, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
Chemistry - A European Journal 19 (5) 2013年1月[査読有り]
Consistent scheme for computing standard hydrogen electrode and redox potentials
Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, Shigeyoshi Sakaki
Journal of Computational Chemistry 34 (1) 2013年1月[査読有り]
3P048 Computational studies of mutational effects on nylon degrading enzyme(01A. Protein: Structure,Poster)
Baba Takeshi, Kamiya Katsumasa, Matsui Toru, Nakano Masayoshi, Negoro Seiji, Mauro Boero, Shigeta Yasuteru
生物物理 53 (1) 2013年
Energy Transfer from iminonitroxide diradicals to a series of lanthanide ion
Mayuko Fukushima, Toshiaki Takeuchi, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, Yasuteru Shigeta, Miki Hasegawa
Kidorui 62 2013年[査読有り]
Cumulant mechanics : An explicit treatment for fluctuation on dynamics
重田,育照
Molecular Science 7 (1) 2013年1月[査読有り]
Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Masayoshi Nakano
Chemical Physics Letters 585 (1-3) 2013年[査読有り]
Density functional studies of the structural variety of the Cu 2S 2 core of the Cu A site
Yu Takano, Orio Okuyama, Yasuteru Shigeta, Haruki Nakamura
International Journal of Quantum Chemistry 112 (24) 2012年12月[査読有り]
Impact of antidot structure on the multiradical characters, aromaticities, and third-order nonlinear optical properties of hexagonal graphene nanoflakes
Kyohei Yoneda, Masayoshi Nakano, Yudai Inoue, Tomoya Inui, Kotaro Fukuda, Yasuteru Shigeta, Takashi Kubo, Benoît Champagne
Journal of Physical Chemistry C 116 (33) 2012年8月[査読有り]
Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: Effects of the group, of the period, and of the charge of the metal atom
Hitoshi Fukui, Yudai Inoue, Taishi Yamada, Soichi Ito, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Masayoshi Nakano
Journal of Physical Chemistry A 116 (22) 2012年6月[査読有り]
Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers
Kenichi Koizumi, Mauro Boero, Yasuteru Shigeta, Atsushi Oshiyama
Physical Review B - Condensed Matter and Materials Physics 85 (20) 2012年5月[査読有り]
Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital - Quantum master equation method
Ryohei Kishi, Hiroaki Fujii, Shingo Kishimoto, Yusuke Murata, Soichi Ito, Katsuki Okuno, Yasuteru Shigeta, Masayoshi Nakano
Journal of Physical Chemistry A 116 (17) 2012年5月[査読有り]
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives
Katsuki Okuno, Yasuteru Shigeta, Ryohei Kishi, Hiroshi Miyasaka, Masayoshi Nakano
Journal of Photochemistry and Photobiology A: Chemistry 235 (1) 2012年5月[査読有り]
Coordination effects on the electronic structure of the Cu A site of cytochrome c oxidase
Kenichi Koizumi, Yasuteru Shigeta, Orio Okuyama, Haruki Nakamura, Yu Takano
Chemical Physics Letters 531 2012年4月[査読有り]
An accurate density functional theory based estimation of pK a values of polar residues combined with experimental data: From amino acids to minimal proteins
Toru Matsui, Takeshi Baba, Katsumasa Kamiya, Yasuteru Shigeta
Physical Chemistry Chemical Physics 14 (12) 2012年3月[査読有り]
Halide ion complexes of decaborane (B 10H 14) and their derivatives: Noncovalent charge transfer effect on second-order nonlinear optical properties
Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Yasuteru Shigeta, Masayoshi Nakano
Journal of Physical Chemistry A 116 (5) 2012年2月[査読有り]
Theoretical insight into stereoselective reaction mechanisms of 2,4-pentanediol-tethered ketene-olefin [2 + 2] cycloaddition
Katsumasa Kamiya, Toru Matsui, Takashi Sugimura, Yasuteru Shigeta
Journal of Physical Chemistry A 116 (4) 2012年2月[査読有り]
Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems
Hitoshi Fukui, Yudai Inoue, Ryohei Kishi, Yasuteru Shigeta, Benoît Champagne, Masayoshi Nakano
Chemical Physics Letters 523 2012年1月[査読有り]
Full configuration interaction calculations of the second hyperpolarizabilities of the H 4 model compound: Summation-over-states analysis and interplay with diradical characters
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Ryohei Kishi, Yasuteru Shigeta, Benot Champagne
Journal of Chemical Physics 136 (2) 2012年1月[査読有り]
Computational study toward micro electronics engineering
K. Shiraishi, K. Yamaguchi, M. Yang, S. G. Park, K. Kamiya, Y. Shigeta, B. Magyari-Kope, M. Niwa, Y. Nishi
2012 28th International Conference on Microelectronics - Proceedings, MIEL 2012 2012年[査読有り]
Theoretical Studies on Metal-Containing Artificial DNA Bases
Toru Matsui, Hideaki Miyachi, Yasuteru Shigeta
ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS 22 2012年[査読有り]
Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase
Yu Takano, Yasuteru Shigeta, Kenichi Koizumi, Haruki Nakamura
International Journal of Quantum Chemistry 112 (1) 2012年1月[査読有り]
Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution1
Saito,T, Yamanaka,S, Kanda,K, Isobe,H, Takano,Y, Shigeta,Yasuteru, Umena,Y, Kawakami,K, Shen,J-R, Kamiya,N, Okumura,M, Shoji,M, Yoshioka,Y, Yamaguchi,K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112 (1) 2012年1月[査読有り]
Temperature-independent stereoselectivity in intramolecular cycloaddition of ketene generated from diazoester in solution and in vapor phase: How entropy term governs the selectivity
Takashi Sugimura, Eigo Mitani, Takahiro Tei, Tadashi Okuyama, Katsumasa Kamiya, Toru Matsui, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 85 (4) 2012年[査読有り]
DFT analysis of low-frequency heme vibrations in soluble guanylate cyclase: Raman mode enhancement by propionateprotein interactions
Minoru Kubo, Orio Okuyama, Teizo Kitagawa, Yasuteru Shigeta
Chemistry Letters 41 (9) 2012年[査読有り]
Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers (Theor Chem Acc, DOI 10.1007/s00214-010-0871-y)
Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada
Theoretical Chemistry Accounts 130 (4-6) 2011年12月[査読有り]
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek, Takashi Kubo, Koji Ohta, Kenji Kamada
Theoretical Chemistry Accounts 130 (4-6) 2011年12月[査読有り]
Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study
Kenichi Koizumi, Mauro Boero, Yasuteru Shigeta, Atsushi Oshiyama
Physical Review B - Condensed Matter and Materials Physics 84 (20) 2011年11月[査読有り]
First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase
Katsumasa Kamiya, Yasuteru Shigeta
Biochimica et Biophysica Acta - Bioenergetics 1807 (10) 2011年10月[査読有り]
Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds
Shigeta,Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2 (16) 2011年8月[査読有り]
Third-order nonlinear optical properties of open-shell supermolecular systems composed of acetylene linked phenalenyl radicals
Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yudai Inoue, Tomoya Inui, Yasuteru Shigeta, Takashi Kubo, Benot Champagne
Journal of Physical Chemistry A 115 (31) 2011年8月[査読有り]
Theoretical study on reaction scheme of silver(I) containing 5-substituted uracils bridge formation
Toru Matsui, Hideaki Miyachi, Takeshi Baba, Yasuteru Shigeta
Journal of Physical Chemistry A 115 (30) 2011年8月[査読有り]
Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units
Kyohei Yoneda, Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Yasuteru Shigeta, Takashi Kubo, Edith Botek, Benoët Champagne
ChemPhysChem 12 (9) 2011年6月[査読有り]
Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution
Masayoshi Nakano, Takuya Minami, Kyohei Yoneda, Shabbir Muhammad, Ryohei Kishi, Yasuteru Shigeta, Takashi Kubo, Léa Rougier, Benoiit Champagne, Kenji Kamada, Koji Ohta
Journal of Physical Chemistry Letters 2 (9) 2011年5月[査読有り]
Study on collective electron motion in Si-nano dot floating gate MOS capacitor
Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Shintaro Nomura, Kenji Shiraishi, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Yasuteru Shigeta, Tetsuo Endoh
IEICE Transactions on Electronics E94-C (5) 2011年5月[査読有り]
An atomistic study on hydrogenation effects toward quality improvement of program/erase cycle of MONOS-type memory
Akira Otake, Keita Yamaguchi, Katsumasa Kamiya, Yasuteru Shigeta, Kenji Shiraishi
IEICE Transactions on Electronics E94-C (5) 2011年5月[査読有り]
Collective tunneling model in charge-trap-type nonvolatile memory cell
Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Yasuteru Shigeta, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Shintaro Nomura, Kenji Shiraishi, Tetsuo Endoh
Japanese Journal of Applied Physics 50 (4 PART 2) 2011年4月[査読有り]
Atomistic design of guiding principles for high quality metal-oxide-nitride-oxide-semiconductor memories: First principles study of H and O incorporation effects for N vacancies in SiN charge trap layers
Keita Yamguchi, Akira Otake, Katsumasa Kamiya, Yasuteru Shigeta, Kenji Shiraishi
Japanese Journal of Applied Physics 50 (4 PART 2) 2011年4月[査読有り]
Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme
Takeshi Baba, Katsumasa Kamiya, Toru Matsui, Naoki Shibata, Yoshiki Higuchi, Tatsuya Kobayashi, Seiji Negoro, Yasuteru Shigeta
Chemical Physics Letters 507 (1-3) 2011年4月[査読有り]
Enhancement of second hyperpolarizabilities in open-shell singlet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands
Hitoshi Fukui, Yasuteru Shigeta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek
Journal of Physical Chemistry A 115 (6) 2011年2月[査読有り]
A Simple scheme for estimating the pKa values of 5-substituted uracils
Toru Matsui, Atsushi Oshiyama, Yasuteru Shigeta
Chemical Physics Letters 502 (4-6) 2011年1月[査読有り]
3N0912 Experimental and computational studies on mutational effects on nylon-6 byproducts-degrading enzyme(Protein : Measurement & Analysis, Origin of life & Evolution,The 49th Annual Meeting of the Biophysical Society of Japan)
Baba Takeshi, Kamiya Katsumasa, Matsui Toru, Shibata Naoki, Higuchi Yoshiki, Negoro Seiji, Shigeta Yasuteru
生物物理 51 2011年
First principle study of the stability of H atoms in SiN layers on MONOS-type memories during program/erase operations
Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Kenji Shiraishi, Yasuteru Shigeta
International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2011年[査読有り]
Collective tunneling model between two-dimensional electron gas to Si-Nano Dot
M. Muraguchi, Y. Sakurai, Y. Takada, S. Nomura, K. Shiraishi, K. Makihara, M. Ikeda, S. Miyazaki, Y. Shigeta, T. Endoh
AIP Conference Proceedings 1399 2011年[査読有り]
Efficient guiding principle of highly scalable MONOS-type memories
K. Kamiya, K. Yamaguchi, A. Otake, Y. Shigeta, K. Shiraishi
ECS Transactions 41 (7) 2011年[査読有り]
Collective electron tunneling model in Si-Nano dot floating gate MOS structure
Masakazu Muraguchi, Yoko Sakurai, Yukihiro Takada, Yasuteru Shigeta, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki, Shintaro Nomura, Kenji Shiraishi, Tetsuo Endoh
Key Engineering Materials 470 2011年[査読有り]
Electron conductivity in modified models of artificial metal-DNA using green's function-based elastic scattering theory
Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi
Bulletin of the Chemical Society of Japan 84 (4) 2011年[査読有り]
Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models
Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek
Chemical Physics Letters 501 (1-3) 2010年12月[査読有り]
Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity
Yasuyuki Nakanishi, Toru Matsui, Yasuteru Shigeta, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi
International Journal of Quantum Chemistry 110 (12) 2010年10月[査読有り]
Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices
M. Muraguchi, T. Endoh, Y. Takada, Y. Sakurai, S. Nomura, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki, Y. Shigeta
Physica E: Low-Dimensional Systems and Nanostructures 42 (10) 2010年9月[査読有り]
Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions
Hideaki Miyachi, Toru Matsui, Yasuteru Shigeta, Koichi Yamashita, Kimihiko Hirao
Chemical Physics Letters 495 (1-3) 2010年7月[査読有り]
Energy compensation mechanism for charge-separated protonation states in aspartate-histidine amino acid residue pairs
Katsumasa Kamiya, Mauro Boero, Kenji Shiraishi, Atsushi Oshiyama, Yasuteru Shigeta
Journal of Physical Chemistry B 114 (19) 2010年5月[査読有り]
Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots
Y. Sakurai, S. Nomura, Y. Takada, J. Iwata, K. Shiraishi, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki
Physica E: Low-Dimensional Systems and Nanostructures 42 (4) 2010年2月[査読有り]
1P042 Molecular dynamics studies on Mutational structures of a Nylon-6 Byproduct-degrading Enzyme(Protein:Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)
Baba Takeshi, Kamiya Katsumasa, Shigeta yasuteru, Negoro Seiji
生物物理 50 (2) 2010年
3P034 First-principles Studies of Relationship between Proton Behaviour and Physiological Environments in Proteins(Protein: Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)
Kamiya Katsumasa, Shigeta Yasuteru
生物物理 50 (2) 2010年
Electron tunneling between Si quantum dots and tow dimensional electron gas under optical excitation at low temperatures
Y. Sakurai, Y. Takada, J. I. Iwata, K. Shiraishi, S. Nomura, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki
ECS Transactions 28 (1) 2010年[査読有り]
Guiding principles for charge trap memories - A theoretical approach
Kenji Shiraishi, Keita Yamaguchi, Akira Otake, Katsumasa Kamiya, Yasuteru Shigeta
ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings 2010年[査読有り]
Universal guiding principle for the fabrication of highly scalable MONOS-type memory - Atomistic recipes based on designing interface oxygen chemical potential
K. Yamaguchi, A. Otake, K. Kamiya, Y. Shigeta, K. Shiraishi
Technical Digest - International Electron Devices Meeting, IEDM 2010年[査読有り]
Temperature dependence of electron tunneling between two dimensional electron gas and Si quantum dots
Yoko Sakurai, Jun Ichi Iwata, Masakazu Muraguchi, Yasuteru Shigeta, Yukihiro Takada, Shintaro Nomura, Tetsuo Endoh, Shin Ichi Saito, Kenji Shiraishi, Mitsuhisa Ikeda, Katsunori Makihara, Seiichi Miyazaki
Japanese Journal of Applied Physics 49 (1 Part 1) 2010年[査読有り]
Effects of mercury(ii) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(ii)-thymine nucleobase pairs
Hideaki Miyachi, Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao
Physical Chemistry Chemical Physics 12 (4) 2010年[査読有り]
Theoretical studies on sulfur and metal cation (Cu(II), Ni(II), Pd(II), and Pt(II))-containing artificial DNA
Toru Matsui, Hideaki Miyachi, Yasuyuki Nakanishi, Yasuteru Shigeta, Takeshi Sato, Yasutaka Kitagawa, Mitsutaka Okumura, Kimihiko Hirao
Journal of Physical Chemistry B 113 (38) 2009年9月[査読有り]
Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products
Toru Matsui, Takeshi Sato, Yasuteru Shigeta, Kimihiko Hirao
Chemical Physics Letters 478 (4-6) 2009年8月[査読有り]
Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases
Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron 28 (9-10) 2009年6月[査読有り]
Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases
Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron 28 (9-10) 2009年6月[査読有り]
Physics of nano-contact between Si quantum dots and inversion layer
Y. Sakurai, S. Nomura, Y. Takada, J. Iwata, K. Shiraishi, M. Muraguchi, T. Endoh, Y. Shigeta, M. Ikeda, K. Makihara, S. Miyazaki
ECS Transactions 25 (7) 2009年[査読有り]
Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase
Katsumasa Kamiya, Yasuteru Shigeta, Atsushi Oshiyama
AIP Conference Proceedings 1102 2009年[査読有り]
Quantum Theory in Terms of Cumulant Variables
Yasuteru Shigeta, Hideaki Miyachi, Toru Matsui, Norisuke Yokoyama, Kimihiko Hirao
ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS, SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES 20 2009年[査読有り]
Electronic structure and UV absorption spectra of metal-mediate DNA: an approach from theoretical chemistry.
Toru Matsui, Hideaki Miyachi, Yasuyuki Nakanishi, Yasuteru Shigeta, Yasutaka Kitagawa, Mitsutaka Okumura, Kimihiko Hirao
Nucleic acids symposium series (2004) (53) 2009年[査読有り]
Sequence dependent proton-transfer reaction in stacked gc pair I: The possibility of proton-transfer reactions
Toru Matsui, Takeshi Sato, Yasuteru Shigeta
International Journal of Quantum Chemistry 109 (10) 2009年[査読有り]
Molecular theory including quantum effects and thermal fluctuations
Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 82 (11) 2009年[査読有り]
Structural origin of copper Ion containing artificial DNA: A density functional study
Toru Matsui, Hideaki Miyachi, Takeshi Sato, Yasuteru Shigeta, Kimihiko Hirao
Journal of Physical Chemistry B 112 (51) 2008年12月[査読有り]
Dynamic quantum isotope effects on multiple proton-transfer reactions
Yasuteru Shigeta, Hideaki Miyachi, Toru Matsui, Kimihiko Hirao
Bulletin of the Chemical Society of Japan 81 (10) 2008年10月[査読有り]
Quantal cumulant dynamics III: A quantum confinement under a magnetic field
Yasuteru Shigeta
Chemical Physics Letters 461 (4-6) 2008年8月[査読有り]
2P-065 タンパク質内環境下における新しいpKaの第一原理計算による提案(蛋白質・構造機能相関(2),第46回日本生物物理学会年会)
Tanaka Tomonori, Kamiya Katsumasa, Shigeta Yasuteru, Shiraishi Kenji
生物物理 48 2008年
Single-Reference Methods for Excited States in Molecules and Polymers
So Hirata, Peng Dong Fan, Toru Shiozaki, Yasuteru Shigeta
Challenges and Advances in Computational Chemistry and Physics 5 2008年[査読有り]
Distribution function in quantal cumulant dynamics
Yasuteru Shigeta
Journal of Chemical Physics 128 (16) 2008年[査読有り]
Quantal cumulant dynamics for dissipative systems
Yasuteru Shigeta
AIP Conference Proceedings 1046 2008年[査読有り]
Correlation functions in quantized Hamilton dynamics and quantal cumulant dynamics
Yuriy V. Pereverzev, Andrey Pereverzev, Yasuteru Shigeta, Oleg V. Prezhdo
Journal of Chemical Physics 129 (14) 2008年[査読有り]
Quantal cumulant dynamics II: An efficient time-reversible integrator
Yasuteru Shigeta, Hideaki Miyachi, Kimihiko Hirao
Chemical Physics Letters 443 (4-6) 2007年8月[査読有り]
Multiple proton-transfer reactions in DNA base pairs by coordination of Pt complex
Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao
Journal of Physical Chemistry B 111 (5) 2007年2月[査読有り]
Metal-assisted proton transfer reaction in base pairs.
Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao
Nucleic acids symposium series (2004) (51) 2007年[査読有り]
Quantal cumulant dynamics for dissipative systems
Yasuteru Shigeta
AIP Conference Proceedings 963 (2) 2007年[査読有り]
Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis
Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao
Chemical Physics Letters 432 (4-6) 2006年12月[査読有り]
Influence of Pt complex binding on the guanine-cytosine pair: A theoretical study
Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao
Chemical Physics Letters 423 (4-6) 2006年6月[査読有り]
Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: Quantum model simulations for Mg-porphyrin
Ingo Barth, Jörn Manz, Yasuteru Shigeta, Kiyoshi Yagi
Journal of the American Chemical Society 128 (21) 2006年5月[査読有り]
Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel
Yasuteru Shigeta, Kimihiko Hirao, So Hirata
Physical Review A - Atomic, Molecular, and Optical Physics 73 (1) 2006年[査読有り]
Quantal cumulant dynamics: General theory
Yasuteru Shigeta, Hideaki Miyachi, Kimihiko Hirao
Journal of Chemical Physics 125 (24) 2006年[査読有り]
Search for the ground states of ising spin clusters by using the genetic algorithms
Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura, Kizashi Yamaguchi
International Journal of Quantum Chemistry 105 (6) 2005年12月[査読有り]
Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(η5-C 5Me4H)2Zr]2(μ2, η²,η²η²-N2))
Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao
Journal of Physical Chemistry A 109 (39) 2005年10月[査読有り]
Dynamic charge fluctuation of endohedral fullerene with coencapsulated Be atom and H 2
Yasuteru Shigeta, Kazuo Takatsuka
Journal of Chemical Physics 123 (13) 2005年10月[査読有り]
誌上セミナー分子磁性の理論(その7)遺伝的アルゴリズムのモンテカルロ法への導入
小田彰史, 北河康隆, 重田育照
固体物理 40 (3) 2005年3月[査読有り]
Optimized Effective Potential Method at Finite Temperature: An Application to Superconductivity
Yasuteru Shigeta
International Journal of Quantum Chemistry 101 (6) 2005年2月[査読有り]
Internal motion of confined molecules in fullerene
Yasuteru Shigeta
AIP Conference Proceedings 708 2004年4月[査読有り]
Hybrid QM/MM Studies on Energetics of Malonaldehyde in Condensed Phase
Yasuteru Shigeta
International Journal of Quantum Chemistry 96 (1) 2004年1月[査読有り]
Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems
K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, D. Yamaki, M. Nishino, Y. Shigeta, Y. Kitagawa, Y. Takano, M. Takahata, R. Takeda
Bulletin of the Korean Chemical Society 24 (6) 2003年6月[査読有り]
A QM/MM molecular dynamics study of a dynamical change in effective charge on Be atom in (Be+nH2)@C60
Y. Shigeta, H. Saito
Synthetic Metals 135-136 2003年4月[査読有り]
Models for double proton and electron transfer reactions: Analyses by means of quantum dynamics
Y. Shigeta, H. Ushiyama, K. Takatsuka
Journal of Molecular Structure 615 (1-3) 2002年9月[査読有り]
Electron propagator calculations with Kohn-Sham reference states
Y. Shigeta, A. M. Ferreira, V. G. Zakrzewski, J. V. Ortiz
International Journal of Quantum Chemistry 85 (4-5) 2001年11月[査読有り]
Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems
S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, K. Yamaguchi
International Journal of Quantum Chemistry 84 (6) 2001年9月[査読有り]
Electronic structure calculation by Monte Carlo diagonalization method
Y. Shigeta, H. Nagao, K. Yamaguchi
International Journal of Quantum Chemistry 84 (5) 2001年9月[査読有り]
Generalized spin orbital calculations of spin-frustrated molecules
D. Yamaki, Y. Shigeta, S. Yamanaka, H. Nagao, K. Yamaguchi
International Journal of Quantum Chemistry 84 (5) 2001年9月[査読有り]
Generalized spin density functional theory for non-collinear molecular magnetism
YAMANAKA S, YAMAKI D, SHIGETA Y, NAGAO H, YOSHIOKA Y, SUZUKI N, YAMAGUCHI K
Int. J. Quantum. Chem. 80 (4-5) 2001年9月[査読有り]
Non-Born-Oppenheimer density functional theory for excited states by using Green's function techniques
T. Yoshimoto, Y. Ohta, J. Maki, Y. Shigeta, H. Nagao, K. Nishikawa
International Journal of Quantum Chemistry 84 (3) 2001年8月[査読有り]
Generalized spin orbital GW theory for spin-frustrated and spin-degenerate systems
S. Yamanaka, Y. Shigeta, Y. Ohta, D. Yamaki, H. Nagao, K. Yamaguchi
International Journal of Quantum Chemistry 84 (3) 2001年8月[査読有り]
Calculation of quasiparticle energy of molecular systems by the GW method
Y. Ohta, J. Maki, T. Yoshimoto, Y. Shigeta, H. Nagao, K. Nishikawa
International Journal of Quantum Chemistry 84 (3) 2001年8月[査読有り]
A theoretical study on conductivity of model polymer including DNA base pairs
Y. Shigeta, H. Nagao, Y. Yoshioka, J. Toyoda, Y. Morita, K. Nakasuji, K. Yamaguchi
Synthetic Metals 119 (1-3) 2001年3月[査読有り]
Theoretical study on triplet superconducting phase and other phases in hole-doped ferromagnetic systems
H. Nagao, Y. Shigeta, K. Yamaguchi, K. Nishikawa
Synthetic Metals 121 (1-3) 2001年3月[査読有り]
Theoretical studies on the proton and electron transfer (PET) in a pseudo one-dimensional hydrogen bonded network system
Y. Shigeta, Y. Kitagawa, H. Nagao, Y. Yoshioka, J. Toyoda, K. Nakasuji, K. Yamaguchi
Journal of Molecular Liquids 90 (1-3) 2001年2月[査読有り]
Quantum spin dynamics in solution applicable to quantum computing
H. Nagao, K. Kinugawa, Y. Shigeta, K. Ohta, K. Yamaguchi
Journal of Molecular Liquids 90 (1-3) 2001年2月[査読有り]
Theoretical studies on anomalous phases of photodoped systems in two-band model
Hidemi Nagao, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi
Journal of Chemical Physics 113 (24) 2000年12月[査読有り]
Theoretical study on dependency of conductivity on structure of the proton and electron coupled system
SHIGETA Y, NAGAO H, TOYODA J, MORITA Y, NAKASUJI K, YOSHIOKA Y, YAMAGUCHI K
Int. J. Quantum. Chem. 80 (4-5) 2000年10月[査読有り]
MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution
Yamaki D, Shigeta Y, Yamanaka S, Nagao H, Yamaguchi K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 80 (4-5) 2000年10月[査読有り]
Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal
Nagao H, Nishino M, Shigeta Y, Yoshioka Y, Yamaguchi K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 80 (4-5) 2000年10月[査読有り]
Theoretical studies on magnetic behavior in clusters by the genetic algorithms
Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Kizashi Yamaguchi
International Journal of Quantum Chemistry 80 (4-5) 2000年10月[査読有り]
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches
Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, Yu Takano, Yasuteru Shigeta, Hidemi Nagao, Yasunori Yoshioka, Kizashi Yamaguchi
Chemical Physics Letters 319 (3-4) 2000年3月[査読有り]
Generalized spin-density functional calculation for the spin frustrated systems
S Yamanaka, D Yamaki, Y Shigeta, H Nagao, Y Yoshioka, K Yamaguchi, N Suzuki
MOLECULAR CRYSTALS AND LIQUID CRYSTALS 343 2000年
Generalized spin-density functional calculation for the spin frustrated systems
S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, Y. Yoshioka, K. Yamaguchi, N. Suzuki
Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals 343 2000年[査読有り]
Exciton condensate in model dendrimers
Hidemi Nagao, Masayoshi Nakano, Koji Ohta, Yasuteru Shigeta, Shinji Kiribayashi, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals 342 2000年[査読有り]
Quantum spin dynamics by path integral centroid molecular dynamics method
Yasuteru Shigeta, Kenichi Kinugawa, Hidemi Nagao, Koji Ohta, Kizashi Yamaguchi
Progress of Theoretical Physics Supplement (138) 2000年[査読有り]
Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters
H. Nagao, M. Nishino, Y. Shigeta, T. Soda, Y. Kitagawa, T. Onishi, Y. Yoshioka, K. Yamaguchi
Coordination Chemistry Reviews 198 (1) 2000年
Theoretical studies on quantum tunneling of spins in cluster of clusters
Yasuteru Shigeta, Hidemi Nagao, Yasunori Yoshioka, Kizashi Yamaguchi
Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals 342 2000年[査読有り]
A theoretical study of spin level crossing induced by an external magnetic field of ring molecule magnet models
Y. Shigeta, T. Kawakami, H. Nagao, K. Yamaguchi
Chemical Physics Letters 315 (5-6) 1999年12月[査読有り]
A formulation and numerical approach to molecular systems by the Green function method without the Born-Oppenheimer approximation
Yasuteru Shigeta, Hidemi Nagao, Kiyoshi Nishikawa, Kizashi Yamaguchi
Journal of Chemical Physics 111 (14) 1999年10月[査読有り]
Theoretical studies on anomalous phases in model plane systems of LiBeH3
H. Nagao, H. Kawabe, Y. Shigeta, M. Nishino, M. Mitani, K. Yamaguchi
Synthetic Metals 103 (1-3) 1999年6月[査読有り]
Theoretical studies of magnetization by ab initio path integral method
Y. Shigeta, T. Kawakami, H. Nagao, K. Yamaguchi
Synthetic Metals 103 (1-3) 1999年6月[査読有り]
Theoretical study on polarizability of ethylene by path integral method
Y. Shigeta, S. Yamada, H. Nagao, M. Nakano, K. Ohta, K. Yamaguchi
Synthetic Metals 101 (1) 1999年5月[査読有り]
Quantum phase dynamics of interaction between photon field and magnetic system: Effects of magnetic quantum tunnelling
Hidemi Nagao, Masayoshi Nakano, Yasuteru Shigeta, Kizashi Yamaguchi
Optical Review 6 (3) 1999年[査読有り]
Theoretical Studies on Anomalous Phases in Molecular Systems with External Field: Possibility of Photo-Induced Superconductivity
Hidemi Nagao, Masaki Mitani, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi
International Journal of Quantum Chemistry 75 (4-5) 1999年[査読有り]
Density functional theory without the born-oppenheimer approximation. II. Green function techniques
Y. Shigeta, H. Nagao, K. Nishikawa, K. Yamaguchi
International Journal of Quantum Chemistry 75 (4-5) 1999年[査読有り]
Nonadiabatic molecular theory and its application. II. Water molecule
Y. Shigeta, Y. Ozaki, K. Kodama, H. Nagao, H. Kawabe, K. Nishikawa
International Journal of Quantum Chemistry 69 (5) 1998年[査読有り]
Possibility of charge-mediated superconductors in the intermediate region of metal-insulator transitions
Hidemi Nagao, Masaki Mitani, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, Kizashi Yamaguchi
International Journal of Quantum Chemistry 70 (4-5) 1998年[査読有り]
Density functional theory without the Born-Oppenheimer approximation and its application
Y. Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao, K. Yamaguchi
International Journal of Quantum Chemistry 70 (4-5) 1998年[査読有り]
Path integral method by means of generalized coherent states and its numerical approach to molecular systems .1. Ensemble average of total energy
H Nagao, Y Shigeta, H Kawabe, T Kawakami, K Nishikawa, K Yamaguchi
JOURNAL OF CHEMICAL PHYSICS 107 (16) 1997年10月[査読有り]
Many-electron-wavepackets method
H. Nagao, M. Nakano, S. Yamanaka, S. Yamada, D. Yamaki, I. Shigemoto, S. Kiribayashi, K. Yamaguchi, Y. Shigeta
International Journal of Quantum Chemistry 60 (7) 1996年12月[査読有り]
Nonadiabatic treatment of molecular systems by the wavepackets method
H. Nagao, K. Kodama, Y. Shigeta, K. Nishikawa, H. Kawabe, M. Nakano, K. Yamaguchi
International Journal of Quantum Chemistry 60 (7) 1996年12月[査読有り]
受賞
▼▲
2023年9月
分子科学会第8回分子科学会国際学術賞溶液および固体における光アップコンバージョン機構の理論解析における貢献
2023年9月
日本分子科学会第８回分子科学国際学術賞溶液および固体における光アップコンバージョン機構の理論解析
2019年2月
筑波大学ベストファカルティーアワード2018 業績による評価
2017年10月
22nd QSCP Promising Scientist Award of CMOA Research Award
2017年3月
Royal Chemical Society Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016 論文査読
2013年5月
大阪大学第2回大阪大学総長奨励賞・研究部門研究業績
2012年9月
分子科学会第5回分子科学会奨励賞研究業績
2010年4月
文部科学省平成23年文部科学大臣表彰若手科学者賞研究業績
2009年3月
日本化学会第58回日本化学会進歩賞研究業績
2007年3月
Royal Chemical Society PCCP Prize for the Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics Research Award
2006年3月
日本化学会第86回日本化学会年会優秀講演賞研究業績
書籍等出版物
▼▲
Hydrogenomics: The Science of Fully Utilizing Hydrogen
Hori, Yuta, Nishikawa, Koji, Shigeta, Yasuteru, Higuchi, Yoshiki (範囲:Biological Enzymes and Hydrogenases)
Recent advances of the fragment molecular orbital method Subtitle: Enhanced performance and applicability
Shigeta, Yasuteru (担当:分担執筆, 範囲:AnalysisFMO toolkit: PyMOL plugin module to 3D-visualize interaction energies in protein (3D-VIEP) generated by fragment molecular orbital calculation)
Advances in Quantum Chemistry
Shigeta, Yasuteru, Harada, Ryuhei (担当:分担執筆, 範囲:Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules)
Quantum Systems in Physics, Chemistry, and Biology: Advances in Concepts and Applications
Baba, Takeshi, Kamiya, Katsumasa, Shigeta, Yasuteru (担当:分担執筆, 範囲:Integrated Computational Studies on Mutational Effects of A Nylon-degrading Enzyme)
Reference modules in Materials Science and Engineering 2016
Harada, Ryuhei, Inagaki, Yuji, Shigeta, Yasuteru (担当:分担執筆, 範囲:Protein Folding and Evolution)
金属錯体の量子・計算化学
重田,育照, 北河康隆 (担当:分担執筆, 範囲:第4-1章錯体の伝導性)
Quantum mechanics Chap. 17
Shigeta,Yasuteru (担当:分担執筆, 範囲:Quantal Cumulant Mechanics as Extended Ehrenfest Theorem)
Conceptual and Computational Advances in Quantum Chemistry, Chap. 25
Shigeta,Yasuteru (担当:分担執筆, 範囲:Theoretical Studies on Metal-Containing Artificial DNA Bases”, Advances in the Theory of Atomic and Molecular Systems)
Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry, Chap. 21
Shigeta,Yasuteru (担当:分担執筆, 範囲:Quantum Theory in Terms of Cumulant Variables)
ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS, SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES
Shigeta, Yasuteru, Miyachi, Hideaki, Matsui, Toru, Yokoyama, Norisuke, Hirao, Kimihiko (担当:分担執筆, 範囲:Quantum Theory in Terms of Cumulant Variables)
Challenges and Advances in Computational Chemistry and Physics, Chap. 2
Shigeta,Yasuteru (担当:分担執筆, 範囲:Single-Reference Methods for Excited States in Molecules and Polymers)
物性量子化学入門
重田,育照 (担当:分担執筆, 範囲:第１３、１４章)
競争的資金等の研究課題
▼▲
量子生命技術の創製と医学・生命科学の革新
光・量子飛躍フラッグシッププログラム（Q-LEAP）
研究期間: 2020年9月 - 2030年3月代表者: 馬場嘉信
メゾヒエラルキーの学理構築
科学研究費助成事業
研究期間: 2023年4月 - 2028年3月代表者: 矢貝史樹, 雲林院宏, VACHA Martin, 相良剛光, 羽會部卓, 原野幸治, 重田育照
メゾヒエラルキー理論
科学研究費助成事業
研究期間: 2023年4月 - 2028年3月代表者: 重田育照, 藤田貴敏, 満田祐樹
クライオ電顕による１分子構造解析に基づいた蛋白質構造の連続的なダイナミクスの解析
科学研究費助成事業
研究期間: 2023年4月 - 2026年3月代表者: 守屋俊夫, 重田育照, 村田武士
3D ドメインスワッピングを利用したタンパク質の自在配列と機能化
戦略的創造研究推進事業
研究期間: 2020年12月 - 2026年3月代表者: 廣田俊
チトクロム C オキシダーゼを標的としたミトコンドリア病の新規治療薬開発
難治性疾患実用化研究事業
研究期間: 2021年4月 - 2024年3月代表者: 新谷泰範
加齢ミトコンドリアDNA説における金属タンパク質動態に関する理論的研究
文部科学省/新学術領域研究（研究領域提案型）
研究期間: 2022年4月 - 2023年3月代表者: 重田育照
生命金属動体解明のための量子生体エネルギー論
新学術領域研究(研究領域提案型)
研究期間: 2020年4月 - 2022年3月代表者: 重田育照
生体ハイドロジェノミクスの理論解析
科学研究費助成事業新学術領域研究(研究領域提案型)
研究期間: 2019年4月 - 2021年3月代表者: 重田育照
立体構造を基盤とする中分子創薬の合理的設計
次世代治療・診断実現のための創薬基盤技術開発事業：革新的中分子創薬技術の開発
研究期間: 2018年6月 - 2021年3月代表者: 前仲勝実
国際連携による高次複合光応答系の高度化とネットワーク形成
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分子シミュレーションによる生体活性サイトの構造・機能相関の解明とデザイン
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研究期間: 2014年7月 - 2019年3月代表者: 鷹野優, 石北央, 兼松佑典, 米澤康滋, 齋藤徹, 重田育照, 神谷克政, 庄司光男, 近藤寛子
理論と実験の協奏的アプローチによる複合スピン励起子変換制御
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研究期間: 2014年7月 - 2019年3月代表者: 重田育照, 鎌田賢司, 北河康隆, 岸亮平, 中野雅由, 溝黒登志子, 藤本和宏
高次複合光応答分子システムの開拓と学理の構築
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研究期間: 2014年7月 - 2019年3月代表者: 宮坂博, 小畠誠也, 朝日剛, 河合壯, VACHA Martin, 横山泰, 玉井尚登, 阿部二朗, 内田欣吾, 松田建児, 井村考平, 重田育照, 前田大光
ナイロン加水分解酵素の分子設計と産業応用への基盤研究
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研究期間: 2014年4月 - 2019年3月代表者: 根来誠司, 武尾正弘, 加藤太一郎, 樋口芳樹, 柴田直樹, 重田育照, 後藤祐児, 永井圭介, 竹原一起
ポスト「京」重点課題 (7)「次世代の産業を支える新機能デバイス・高性能材料の創成」サブ課題A 「高機能半導体デバイス」
研究期間: 2016年4月 - 2019年3月代表者: 押山淳
機能性可視化剤としての柔軟な発光分子の開発とマテリアルイメージング技術の確立
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研究期間: 2015年4月 - 2018年3月代表者: 齊藤尚平, 藪浩, 宮坂博, 五月女光, 坂本章, 岡島元, 松本吉泰, 渡邊一也, 大坪主弥, 羽田真毅, 恩田健, 重田育照, 佐藤竜馬, 信末俊平, 関隆広, 原光生
メゾスケール空間内移動速度論創成のための挑戦的研究
科学研究費助成事業挑戦的萌芽研究
研究期間: 2015年4月 - 2017年3月代表者: 岡野泰則, 清水一憲, 重田育照
キュミュラント粗視化動力学によるタンパク質動的秩序形成過程の理論研究
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研究期間: 2014年4月 - 2015年3月代表者: 重田育照
Siナノドットの非線形光学特性変化に対する動力学的解析
科学研究費助成事業新学術領域研究(研究領域提案型)
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ナノ構造形成・新機能発現における電子論ダイナミクス
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ナイロンオリゴマー分解酵素（ＮｙｌＡＢＣ）の分子設計と物質生産への応用
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研究期間: 2010年4月 - 2014年3月代表者: 根来誠司, 武尾正弘, 加藤太一郎, 樋口芳樹, 柴田直樹, 後藤祐児, 池上貴久, 重田育照, 神谷克政
タンパク内で起こる協同的プロトン・電子移動反応の量子論的解析
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第一原理計算による生体内酵素反応の理論解析
フェロー
研究期間: 2011年4月 - 2012年3月代表者: 重田育照
電子ダイナミクスによる電子集団運動の解析
科学研究費助成事業特定領域研究
研究期間: 2008年 - 2009年代表者: 重田育照
プロトン結合電子移動反応の実時間解析:量子キュミュラント動力学法
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研究期間: 2008年 - 2009年代表者: 重田育照
量子ハイブリッド分子動力学法による生体機能の量子デザイン
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電子ダイナミクスに基づく生体分子触媒反応のシミュレーション
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研究期間: 2007年 - 2008年代表者: BOERO Mauro, 舘野賢, 重田育照
タンパク質超分子中のプロトン移動機構の電子レベルでの解明
科学研究費助成事業特定領域研究
研究期間: 2006年 - 2007年代表者: BOERO Mauro, 白石賢二, 舘野賢, 重田育照
凝縮相および生体内における電子・水素移動の協同現象に対する理論的研究
科学研究費助成事業特別研究員奨励費
研究期間: 2001年 - 2003年代表者: 重田育照
電子-核密度汎関数理論の構築と量子ダイナミクスへの展開
科学研究費助成事業特別研究員奨励費
研究期間: 1999年 - 2000年代表者: 重田育照

	氏名	庄司光男
	Name	SHOJI Mitsuo
	所属
	所属研究科/学類	数理物質科学研究科/理工学群物理学類
	職名	教授
	研究テーマ	生体酵素反応の理論解析
	関連リンク	TRIOS researchmap
	Email	mshojiccs.tsukuba.ac.jp

研究キーワード
▼▲
分子磁性
多核金属錯体
生物無機化学
反応機構の理論解明
酵素反応
経歴
2019年10月
-
2023年3月
JST さきがけ研究員（兼任）
論文
▼▲
A machine learning potential construction based on radial distribution function sampling
Natsuki Watanabe, Yuta Hori, Hiroki Sugisawa, Tomonori Ida, Mitsuo Shoji, Yasuteru Shigeta
Journal of Computational Chemistry 2024年9月
Calcium binding mechanism in TAT rhodopsin
Sugimoto, Teppei, Miyagawa, Koichi, SHOJI, Mitsuo, Katayama, Kota, Shigeta, Yasuteru, Kandori, Hideki
The Journal of Physical Chemistry Part B 128 (29) 2024年7月[査読有り]
Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography
Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensuke Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno
Nature Communications 15 (1) 2024年6月
Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II
Kumagai, Yugo, Takabe, Risa, Nakazono, Takashi, Shoji, Mitsuo, Isobe, Hiroshi, Yamaguchi, Kizashi, Misawa-Suzuki, Tomoyo, Nagao, Hirotaka, Wada, Tohru
SUSTAINABLE ENERGY & FUELS 8 (5) 2024年1月[査読有り]
A new small molecule DoNA binding to CAG repeat RNA
Chen, Qingwen, Yamada, Takeshi, Miyagawa, Koichi, Murata, Asako, Shoji, Mitsuo, Nakatani, Kazuhiko
BIOORGANIC & MEDICINAL CHEMISTRY 98 2024年1月[査読有り]
Theoretical elucidation of the structure, bonding, and reactivity of the CaMn₄O_x clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O-O bond formation
Yamaguchi, Kizashi, Miyagawa, Koichi, Shoji, Mitsuo, Kawakami, Takashi, Isobe, Hiroshi, Yamanaka, Shusuke, Nakajima, Takahito
PHOTOSYNTHESIS RESEARCH Epub 2023年11月[査読有り]
The Nature of the Chemical Bonds of High-Valent Transition-Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl-Radical Character by the Classical to Quantum Computations
Yamaguchi, Kizashi, Isobe, Hiroshi, Shoji, Mitsuo, Kawakami, Takashi, Miyagawa, Koichi
MOLECULES 28 (20) 2023年10月[査読有り]
Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way
Sato, Akimasa, Shoji, Mitsuo, Watanabe, Natsuki, Boero, Mauro, Shigeta, Yasuteru, Umemura, Masayuki
ASTROBIOLOGY 23 (10) 2023年10月[査読有り]
Neutron Crystallography of a Semiquinone Radical Intermediate of Copper Amine Oxidase Reveals a Substrate-Assisted Conformational Change of the Peptidyl Quinone Cofactor
Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Naomine Yano, Katsuhiro Kusaka, Yoshiaki Kawano, Mamoru Suzuki, Yasuteru Shigeta, Takato Yano, Motoyasu Adachi, Katsuyuki Tanizawa, Toshihide Okajima
ACS Catalysis 2023年9月
Enantioselective Amino Acid interactions in Solution
Watanabe, Natsuki, Shoji, Mitsuo, Miyagawa, Koichi, Hori, Yuta, Boero, Mauro, Umemura, Masayuki, Shigeta, Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (21) 2023年5月[査読有り]
Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids
Mitsuo Shoji, Yuya Kitazawa, Akimasa Sato, Natsuki Watanabe, Mauro Boero, Yasuteru Shigeta, Masayuki Umemura
The Journal of Physical Chemistry Letters 2023年4月
Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory
Watanabe, Natsuki, Hori, Yuta, Shoji, Mitsuo, Boero, Mauro, Shigeta, Yasuteru
CHIRALITY 35 (9) 2023年4月[査読有り]
Biological advantage of the arrangements of C-phycocyanin chromophores in phycobilisome from the electronic energy transfer viewpoint
Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Shigeta, Yasuteru
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 96 (4) 2023年4月[査読有り]
有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究
渡辺, 七都稀, 堀, 優太, 庄司, 光男, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
Specific zinc binding to heliorhodopsin
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Physical Chemistry Chemical Physics 25 (4) 2023年
Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O-O bond formation
K. Yamaguchi, K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami
Chem. Phys. Lett. 806 2022年9月[査読有り]
Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S-3 State?
Isobe, Hiroshi, Shoji, Mitsuo, Suzuki, Takayoshi, Shen, Jian-Ren, Yamaguchi, Kizashi
JOURNAL OF PHYSICAL CHEMISTRY B Epub 2022年9月[査読有り]
Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase
Mitsuo Shoji, Takeshi Murakawa, Shota Nakanishi, Mauro Boero, Yasuteru Shigeta, Hideyuki Hayashi, Toshihide Okajima
CHEMICAL SCIENCE 13 (36) 2022年9月
Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses
Mitsuo, Shoji, Natsuki, Watanabe, Hori, Yuta, Kenji, Furuya, Masayuki, Umemura, Mauro, Boero, Yasuteru, Shigeta
ASTROBIOLOGY 22 (9) 2022年9月[査読有り]
Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space
Hori, Yuta, Nakamura, Honami, Sakawa, Takahide, Natsuki, Watanabe, Kayanuma, Megumi, Mitsuo, Shoji, Masayuki, Umemura, Yasuteru, Shigeta
ASTROBIOLOGY 22 (11) 2022年9月[査読有り]
Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation
Nagatomo, Shigenori, Shoji, Mitsuo, Terada, Takuto, Nakatani, Kiyoharu, Shigeta, Yasuteru, Hirota, Shun, Yanagisawa, Sachiko, Kubo, Minoru, Kitagawa, Teizo, Nagai, Masako, Ohki, Mio, Park, Sam-Yong, Shibayama, Naoya
Biophysical Journal 121 (14) 2022年6月[査読有り]
Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami, T. Nakajima, K. Yamaguchi
Chem. Phys. Lett. 793 2022年2月[査読有り]
Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII
Miyagawa, Koichi, Shoji, Mitsuo, Isobe, Hiroshi, Kawakami, Takashi, Nakajima, Takahito, Yamaguchi, Kizashi
Chemical Physics Letters 790 2022年1月[査読有り]
Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory
K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, T. Kawakami, K. Miyagawa
Advances in Photosynthesis and Respiration 47 2021年9月[査読有り]
pyProGA-A PyMOL plugin for protein residue network analysis
Sladek, Vladimir, Yamamoto, Yuta, Harada, Ryuhei, Shoji, Mitsuo, Shigeta, Yasuteru, Sladek, Vladimir
PLOS ONE 16 (7) 2021年7月[査読有り]
Isolobal and isospin analogy between organic and inorganic open-shell molecules Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis
K. Yamaguchi, K. Miyagawa, H. Isobe, M. Shoji, T. Kawakami, S. Yamanaka
Advances in Quantum Chemistry 84 2021年4月[査読有り]
Estimation of the relative contributions to the electronic energy transfer rates based on Forster theory: The case of C-phycocyanin chromophores
Mishima, Kenji, Shoji, Mitsuo, Umena, Yasufumi, Boero, Mauro, Shigeta, Yasuteru
Biophysics and physicobiology 18 2021年[査読有り]
Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S-3 state of the oxygen evolving complex of photosystem II
Isobe, Hiroshi, Shoji, Mitsuo, Suzuki, Takayoshi, Shen, Jian-Ren, Yamaguchi, Kizashi
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 405 2021年1月[査読有り]
A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
Miyagawa, Koichi, Isobe, Hiroshi, Shoji, Mitsuo, Kawakami, Takashi, Yamanaka, Shusuke, Yamaguchi, Kizashi
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 405 2021年1月[査読有り]
Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process
Kenji Mishima, Mitsuo Shoji, Yasufumi Umena, Mauro Boero, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 93 (12) 2020年12月[査読有り]
Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase
Sotaro Yamasaki, Mitsuo Shoji, Megumi Kayanuma, Vladimir Sladek, Daniel Ken Inaoka, Yuichi Matsuo, Tomoo Shiba, Luke Young, Anthony L. Moore, Kiyoshi Kita, Yasuteru Shigeta
Biochimica et Biophysica Acta (BBA) - Bioenergetics 1862 (4) 2020年12月[査読有り]
Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations
Miyagawa, K, Yamanaka, S, Isobe, H, Shoji, Mitsuo, Kawakami, T, Taniguchi, M, Okumura, M, Yamaguchi, K
Physical Chemistry Chemical Physics 46 (22) 2020年10月[査読有り]
Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase
Mitsuo Shoji, Takeshi Murakawa, Mauro Boero, Yasuteru Shigeta, Hideyuki Hayashi, Toshihide Okajima
RSC Advances 10 (63) 2020年10月[査読有り]
Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions
Shoji,Mitsuo
Journal of Photochemistry and Photobiology A: Chemistry 405 2020年9月[査読有り]
Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
Yamaguchi, Kizashi, Isobe, Hiroshi, Shoji, Mitsuo, Miyagawa, Koichi, Yamanaka, Shusuke, Kawakami, Takashi, Nakajima, Takahito
J. Photochem. Photobiol. A 402 (112791) 2020年7月[査読有り]
Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing.
Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima
Proceedings of the National Academy of Sciences of the United States of America 117 (20) 2020年5月[査読有り]
Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
Miyagawa, K, Shoji, Mitsuo, Isobe, H, Yamanaka, S, Kawakami, T, Okumura, M, Yamaguchi, K
Molecular Physics 118 (21-22) 2020年5月[査読有り]
UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi
Chemical Physics Letters 746 2020年5月[査読有り]
Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine
Shoji, Mitsuo, Abe, Y, Boero, M, Shigeta, Y, Y., Nishida
Physical Chemistry Chemical Physics 22 (29) 2020年5月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site.
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi
Journal of biochemistry 167 (4) 2020年4月[査読有り]
Theory of chemical bonds in metalloenzymes XXIII Fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II
K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Miyagawa, T. Kawakami
Mol. Phys. - 2020年2月[査読有り]
Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state
K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi
Chemical Physics Letters 734 2019年11月[査読有り]
Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site
Machida, Yasuhiro, Murakawa, Takeshi, Sakai, Akiko, Shoji, Mitsuo, Shigeta, Yasuteru, Hayashi, Hideyuki
Journal of biochemistry 167 (4) 2019年11月[査読有り]
Domain-based local pair natural orbital CCSD (T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state
Shoji, Mitsuo
Chemical Physics Letters 732 2019年10月[査読有り]
Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II
庄司,光男
Molecular Physics 2019年9月[査読有り]
Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
Shoji, Mitsuo, Isobe, Hiroshi, Shen, Jian-Ren, Suga, Michihiro, Akita, Fusamichi, Miyagawa, Koichi, Shigeta, Yasuteru, Yamaguchi, Kizashi
CHEMICAL PHYSICS LETTERS 730 2019年9月[査読有り]
First-Principles Study of the Reaction Mechanism of CHO plus H on Graphene Surface
Kayanuma Megumi, Shoji Mitsuo, Furuya Kenji, Kamiya Katsumasa, Aikawa Yuri, Umemura Masayuki, Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A 123 (26) 2019年7月[査読有り]
Reaction mechanism of non-enzymatic stereoselective formation of wine lactone
Kyan, Akane, Kayanuma, Megumi, Shoji, Mitsuo, Shigeta, Yasuteru
CHEMICAL PHYSICS LETTERS 725 2019年6月[査読有り]
First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma, Megumi, Shoji, Mitsuo, Furuya, Kenji, Kamiya, Katsumasa, Aikawa, Yuri, Umemura, Masayuki, Shigeta, Yasuteru
The Journal of Physical Chemistry A 123 (26) 2019年6月[査読有り]
Photosubstitution Reaction of cis-[Ru(bpy)(2)(CH3CN)(2)](2+) and cis-[Ru(bpy)(2)(NH3)(2)](2+) in Aqueous Solution via Monoaqua Intermediate
Kayanuma Megumi, Shoji Mitsuo, Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A 123 (13) 2019年4月[査読有り]
Spin, Valence, and Structural Isomerism in the S State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity
Isobe, Hiroshi, Shoji, Mitsuo, Suzuki, Takayoshi, Shen, Jian-Ren, Yamaguchi, Kizashi
Journal of chemical theory and computation 15 (4) 2019年4月[査読有り]
Photosubstitution Reaction of cis-[Ru(bpy)(2)(CH3CN)(2)](2+) and cis-[Ru(bpy)(2)(NH3)(2)](2+) in Aqueous Solution via Monoaqua Intermediate
Kayanuma, Megumi, Shoji, Mitsuo, Shigeta, Yasuteru
The journal of physical chemistry. A 123 (13) 2019年3月[査読有り]
Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn O (X=5, 6) cluster in the Kok cycle S (i=0-3) of oxygen evolving complex of photosystem II
Yamaguchi, Kizashi, Yamanaka, Shusuke, Isobe, Hiroshi, Shoji, Mitsuo, Miyagawa, Kouichi, Nakajima, Takahito, Kawakami, Takashi, Okumura, Mitsutaka
Physiologia plantarum 166 (1:::SI) 2019年3月[査読有り]
Effects of Antifreezing Protein from Rhagium inquisitor Binding on Ice Growth: A Molecular Dynamics Study
Kimatsuka, Masato, Sato, Ryuma, Harada, Ryuhei, Shoji, Mitsuo, Shigeta, Yasuteru
CHEMISTRY LETTERS 48 (3) 2019年3月[査読有り]
分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析
木間塚政人, 佐藤竜馬, 原田隆平, 庄司, 光男, 重田, 育照
Journal of Computer Chemistry Japan 17 (5) 2019年3月[査読有り]
Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S-3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations
Shoji, Mitsuo, Isobe, Hiroshi, Miyagawa, Koichi, Yamaguchi, Kizashi
CHEMICAL PHYSICS 518 2019年2月[査読有り]
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)(2)O-2(NHCHCO2)(4): Scope and applicability of Heisenberg model
Kawakami Takashi, Miyagawa Koichi, Sharma Sandeep, Saito Toru, Shoji Mitsuo, Yamada Satoru, Yamanaka Shusuke, Okumura Mitsutaka, Nakajima Takahito, Yamaguchi Kizashi
JOURNAL OF COMPUTATIONAL CHEMISTRY 40 (2) 2019年1月[査読有り]
Structural Changes in the Trinuclear Copper Center upon the Reduction of Bilirubin Oxidase (BOD)
T. Tokiwa, M. Shoji, V. Sladek, N. Shibata, Y. Higuchi, K. Kataoka, Y. Shigeta, F Misaizu
Molecules 24 (76) 2019年1月[査読有り]
Theoretical study of the photodissociation reaction of methanol
Kayanuma, Megumi, Shoji, Mitsuo, Furuya, Kenji, Aikawa, Yuri, Umemura, Masayuki, Shigeta, Yasuteru
CHEMICAL PHYSICS LETTERS 714 2019年1月[査読有り]
Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Yamaguchi, Kizashi
CHEMICAL PHYSICS LETTERS 714 2019年1月[査読有り]
Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction.
Takaki Tokiwa, Mitsuo Shoji, Vladimir Sladek, Naoki Shibata, Yoshiki Higuchi, Kunishige Kataoka, Takeshi Sakurai, Yasuteru Shigeta, Fuminori Misaizu
Molecules (Basel, Switzerland) 24 (1) 2018年12月[査読有り]
Redox Potential-Dependent Formation of an Unusual His-Trp Bond in Bilirubin Oxidase.
Mahfuza Akter, Takaki Tokiwa, Mitsuo Shoji, Koji Nishikawa, Yasuteru Shigeta, Takeshi Sakurai, Yoshiki Higuchi, Kunishige Kataoka, Naoki Shibata
Chemistry (Weinheim an der Bergstrasse, Germany) 24 (68) 2018年12月[査読有り]
Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II
Yamaguchi, Kizashi, Shoji, Mitsuo, Isobe, Hiroshi, Yamanaka, Shusuke, Kawakami, Takashi, Yamada, Satoru, Katouda, Michio, Nakajima, Takahito
MOLECULAR PHYSICS 2018年12月[査読有り]
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)(2)O-2(NHCHCO2)(4): Scope and applicability of Heisenberg model
Kawakami, Takashi, Miyagawa, Koichi, Sharma, Sandeep, Saito, Toru, Shoji, Mitsuo, Yamada, Satoru, Yamanaka, Shusuke, Okumura, Mitsutaka, Nakajima, Takahito, Yamaguchi, Kizashi
Journal of computational chemistry 40 (2:::SI) 2018年10月[査読有り]
光化学系ＩＩ酸素発生中心の反応機構
庄司, 光男
アンサンブル : 分子シミュレーション研究会会誌 20 (4) 2018年10月[査読有り]
特集光化学系II酸素発生中心にあたって
庄司, 光男
アンサンブル : 分子シミュレーション研究会会誌 20 (4) 2018年10月
A Theoretical Study on Redox Potential and pK(a) of [2Fe-25] Cluster Model from Iron-Sulfur Proteins
Kurniawan, Isman, Kawaguehi, Kazutomo, Shoji, Mitsuo, Matsui, Toru, Shigeta, Yasuteru, Nagao, Hidemi
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 91 (9) 2018年9月[査読有り]
Redox potential-dependent formation of an unusual His-Trp bond in bilirubin oxidase
Akter, Mahfuza, Tokiwa, Takaki, Shoji, Mitsuo, Nishikawa, Koji, Shigeta, Yasuteru, Sakurai, Takeshi, Higuchi, Yoshiki, Kataoka, Kunishige, Shibata, Naoki
Chemistry (Weinheim an der Bergstrasse, Germany) 24 (68) 2018年8月[査読有り]
A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers
Shoji, Mitsuo, Kayanuma, Megumi, Shigeta, Yasuteru
Bulletin of the Chemical Society of Japan 91 (10) 2018年7月[査読有り]
Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi
The journal of physical chemistry. B 122 (25) 2018年6月[査読有り]
Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto, Yuta, Takei, Kenta, Arulmozhiraja, Sundaram, Sladek, Vladimir, Matsuo, Naoya, Han, Song-Iee, Matsuzaka, Takashi, Sekiya, Motohiro, Tokiwa, Takaki, Shoji, Mitsuo, Shigeta, Yasuteru, Nakagawa, Yoshimi, Tokiwa, Hiroaki, Shimano, Hitoshi
Biochemical and biophysical research communications 499 (2) 2018年5月
Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII
T. Kawakami, K. Miyagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Katouda, T. Nakajima, K. Nakatani, M. Okumura, K. Yamaguchi
Chemical Physics Letters 705 2018年5月[査読有り]
光合成における酸素発生の反応機構
庄司, 光男, 磯部, 寛, 重田, 育照, 中嶋, 隆人, 山口, 兆
生物物理 58 (3) 2018年5月[査読有り]
Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
Chemical Physics Letters 698 2018年4月[査読有り]
Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II
Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Satoru Yamada, Michio Katouda, Takahito Nakajima
Molecular Physics 116 (5-6) 2018年3月[査読有り]
First-principles study of the formation of glycine-producing radicals from common interstellar species
Akimasa Sato, Yuya Kitazawa, Toshiro Ochi, Mitsuo Shoji, Yu Komatsu, Megumi Kayanuma, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
Molecular Astrophysics 10 2018年3月[査読有り]
First-principles study of the formation of glycine-producing radicals from common interstellar species
Akimasa Sato, Yuya Kitazawa, Toshiro Ochi, Mitsuo Shoji, Yu Komatsu, Megumi Kayanuma, Yuri Aikawa, Masayuki Umemura, Yasuteru Shigeta
Molecular Astrophysics 10 2018年3月[査読有り]
Understanding Two Different Structures in the Dark Stable State of the Oxygen‐Evolving Complex of Photosystem II: Applicability of the Jahn–Teller Deformation Formula
Shoji,Mitsuo
ChemPhotoChem 2 (3) 2017年12月[査読有り]
Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn-12- and Mn11Cr-acetate clusters)
Shinsuke Sano, Takashi Kawakami, Shohei Yoshimura, Mitsuo Shoji, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
POLYHEDRON 136 (4) 2017年11月[査読有り]
A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment
Megumi Kayanuma, Kaori Kidachi, Mitsuo Shoji, Yu Komatsu, Akimasa Sato, Yasuteru Shigeta, Yuri Aikawa, Masayuki Umemura
CHEMICAL PHYSICS LETTERS 687 2017年11月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations.
Yuzuru Ujiie, Wataru Tanaka, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji, Takeshi Murakawa, Toyokazu Ishida, Yasuteru Shigeta, Hideyuki Hayashi
The journal of physical chemistry. B 121 (22) 2017年6月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Ujiie Yuzuru, Tanaka Wataru, Hanaoka Kyohei, Harada Ryuhei, Kayanuma Megumi, Shoji Mitsuo, Murakawa Takeshi, Ishida Toyokazu, Shigeta Yasuteru, Hayashi Hideyuki
THE JOURNAL OF PHYSICAL CHEMISTRY B 121 (22) 2017年6月[査読有り]
Large-scale QM/MM calculations of the CaMn4O5 cluster in the S-3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures
Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Yasuteru Shigeta, Michihiro Suga, Fusamichi Akita, Jian-Ren Shen, Kizashi Yamaguchi
FARADAY DISCUSSIONS 198 2017年6月[査読有り]
The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods
Abe, Yukihiro, Shoji, Mitsuo, Nishiya, Yoshiaki, Aiba, Hiroshi, Kishimoto, Takahide, Kitaura, Kazuo
Physical chemistry chemical physics : PCCP 19 (15) 2017年3月[査読有り]
On the guiding principles for understanding of geometrical structures of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II. Proposal of estimation formula of structural deformations via the Jahn-Teller effects
K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya
MOLECULAR PHYSICS 115 (5) 2017年[査読有り]
UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
Takashi Kawakami, Shinsuke Sano, Toru Saito, Sandeep Sharma, Mitsuo Shoji, Satoru Yamada, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
MOLECULAR PHYSICS 115 (17-18) 2017年[査読有り]
Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures
Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 658 2016年8月[査読有り]
Molecular Mechanisms of Substrate Specificities of Uridine-Cytidine Kinase
Tanaka Wataru, Shoji Mitsuo, Tomoike Fumiaki, Ujiie Yuzuru, Hanaoka Kyohei, Harada Ryuhei, Kayanuma Megumi, Kamiya Katsumasa, Ishida Toyokazu, Masui Ryoji, Kuramitsu Seiki, Shigeta Yasuteru
BIOPHYSICS AND PHYSICOBIOLOGY 13 2016年6月[査読有り]
プロトンの水和自由エネルギー: 酸解離定数および標準水素電極電位の高精度計算
松井, 亨, 喜屋武, 茜, 庄司, 光男, 重田, 育照
Journal of Computer Chemistry, Japan 15 (5) 2016年
Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 640 2015年11月[査読有り]
Molecular dynamics study on the key catalytic intermediates of threonine synthase
Mitsuo Shoji, Yuzuru Ujiie, Ryuhei Harada, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
PROTEIN SCIENCE 24 (1:SI) 2015年10月[査読有り]
GPGPU化OpenFMOによるFMO計算の性能評価
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
情報処理学会研究報告(Web) 2015 (HPC-151) 2015年9月
QM/MM study of the S-2 to S-3 transition reaction in the oxygen-evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 636 2015年9月[査読有り]
Performance of the divide-and-conquer approach used as an initial guess
Mitsuo Shoji, Megumi Kayanuma, Hiroaki Umeda, Yasuteru Shigeta
CHEMICAL PHYSICS LETTERS 634 2015年8月[査読有り]
A QM/MM study of the 5 '-AMP DNA hydrolysis of aprataxin
Kyohei Hanaoka, Wataru Tanaka, Megumi Kayanuma, Mitsuo Shoji
CHEMICAL PHYSICS LETTERS 631 2015年7月
On the guiding principles for lucid understanding of the damage-free S-1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Michihiro Suga, Fusamichi Akita, Jian-Ren Shen, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 627 2015年5月
Quantal Cumulant Dynamics for Real-Time Simulations of Quantum Many-Body Systems
Yasuteru Shigeta, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 115 (5) 2015年3月[査読有り]
Theoretical studies of the damage- free S-1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II
Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Michihiro Suga, Fusamichi Akita, Jian-Ren Shen, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 623 2015年3月
A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase
Megumi Kayanuma, Kyohei Hanaoka, Mitsuo Shoji, Yasuteru Shigeta
CHEMICAL PHYSICS LETTERS 623 2015年3月[査読有り]
トレオニン合成酵素の触媒反応前半部分の反応機構解析(第438回研究協議会研究発表要旨,ビタミンB研究委員会)
林, 秀行, 村川, 武志, 庄司, 光男
ビタミン 89 (3) 2015年3月[査読有り]
OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
日本コンピュータ化学会年会講演予稿集 2015 2015年
OpenFMOプログラムのGPGPU化
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
分子科学討論会講演プログラム&要旨(Web) 9th 2015年
Involvement of Propionate Side Chains of the Heme in Circular Dichroism of Myoglobin: Experimental and Theoretical Analyses
Masako Nagai, Chika Kobayashi, Yukifumi Nagai, Kiyohiro Imai, Naoki Mizusawa, Hiroshi Sakurai, Saburo Neya, Megumi Kayanuma, Mitsuo Shoji, Shigenori Nagatomo
JOURNAL OF PHYSICAL CHEMISTRY B 119 (4) 2015年1月[査読有り]
GPGPUクラスタ上でのFMO計算の性能評価
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐, 重田, 育照
Journal of Computer Chemistry, Japan 13 (6) 2015年[査読有り]
OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐, 重田, 育照
Journal of Computer Chemistry, Japan 14 (3) 2015年[査読有り]
Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II
Kyohei Hanaoka, Mitsuo Shoji, Daiki Kondo, Akimasa Sato, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi
Journal of Biomolecular Structure and Dynamics 32 (11) 2014年11月[査読有り]
An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals
Mitsuo Shoji, Yasunori Yoshioka, Kizashi Yamaguchi
CHEMICAL PHYSICS LETTERS 608 2014年7月[査読有り]
A QM/MM Study of the l -Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity
Mitsuo Shoji, Kyohei Hanaoka, Yuzuru Ujiie, Wataru Tanaka, Daiki Kondo, Hiroaki Umeda, Yoshikazu Kamoshida, Megumi Kayanuma, Katsumasa Kamiya, Kenji Shiraishi, Yasuhiro Machida, Takeshi Murakawa, Hideyuki Hayashi
J. Am. Chem. Soc. 136 (12) 2014年3月[査読有り]
A QM/MM study of nitric oxide reductase-catalysed N2O formation
Mitsuo Shoji, Kyohei Hanaoka, Daiki Kondo, Akimasa Sato, Hiroaki Umeda, Katsumasa Kamiya, Kenji Shiraishi
MOLECULAR PHYSICS 112 (3-4) 2014年2月[査読有り]
3P077 ウリジンシチジンキナーゼの基質結合相互作用についての理論的研究(01D. 蛋白質:機能,ポスター,第52回日本生物物理学会年会(2014年度))
Tanaka Wataru, Ujiie Yuzuru, Tomoike Fumiaki, Shoji Mitsuo, Kayanuma Megumi, Masui Ryoji, Kuramitsu Seiki, Shigeta Yasuteru
生物物理 54 (1) 2014年
3P076 トレオニン合成酵素の反応制御機構解明のための分子動力学計算 : 反応中間体間自由エネルギー評価(01D. 蛋白質:機能,ポスター,第52回日本生物物理学会年会(2014年度))
Ujiie Yuzuru, Tanaka Wataru, Shoji Mitsuo, Kayanuma Megumi, Shigeta Yasuteru, Machida Yasuhiro, Murakawa Takeshi, Hayashi Hideyuki
生物物理 54 (1) 2014年
1P074 ニトリルヒドラターゼ(NHase)によるアミド生成機構に関する理論的研究(01D. 蛋白質 : 機能,ポスター,第52回日本生物物理学会年会(2014年度))
Kayanuma Megumi, Shoji Mitsuo, Shigeta Yasuteru
生物物理 54 (1) 2014年
GPGPU化Fock行列計算ルーチンのOpenFMOへの組み込み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
分子科学討論会講演プログラム&要旨(Web) 8th 2014年
GPGPUクラスタ上でのFMO計算の性能評価
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 重田育照
日本コンピュータ化学会年会講演予稿集 2014 2014年
GPGPU化したFock行列計算ルーチンのOpenFMOへの組み込み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐
日本コンピュータ化学会年会講演予稿集 2014 2014年
フラグメント分子軌道法に現れるFock行列計算のGPGPU化
梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 稲富雄一
情報処理学会論文誌トランザクションコンピューティングシステム(Web) 6 (4) 2013年10月
フラグメント分子軌道法に現れるFock行列計算のGPGPU化
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐, 稲富, 雄一
情報処理学会論文誌. コンピューティングシステム 6 (4) 2013年10月[査読有り]
3. トレオニン合成酵素における生成物リン酸イオンの触媒作用のQM/MMによる解析(第433回研究協議会研究発表要旨,ビタミンB研究委員会)
林, 秀行, 村川, 武志, 庄司, 光男, 氏家, 謙
ビタミン 87 (10) 2013年10月[査読有り]
Calculation of the electron transfer coupling matrix element in diabatic reactions
Mitsuo Shoji, Kyohei Hanaoka, Akimasa Sato, Daiki Kondo, Moon Young Yang, Katsumasa Kamiya, Kenji Shiraishi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 (3) 2013年2月[査読有り]
分子軌道計算のGPGPU化に向けた行列加算手法の提案
梅田, 宏明, 塙, 敏博, 庄司, 光男, 朴, 泰祐
情報処理学会研究報告. [ハイパフォーマンスコンピューティング] 2013-HPC-138 (19) 2013年2月
Ha-pacs: A highly accelerated parallel advanced system for computational sciences
Taisuke Boku, Toshihiro Hanawa, Yoshinobu Kuramashi, Kohji Yoshikawa, Mitsuo Shoji, Yuetsu Kodama, Mitsuhisa Sato, Masayuki Umemura
Contemporary High Performance Computing: From Petascale toward Exascale 2013年1月
1P076 トレオニン合成酵素における反応制御機構の理論的解明(01D. 蛋白質:機能,ポスター,日本生物物理学会年会第51回(2013年度))
Shoji Mitsuo, Hanaoka Kyohei, Ujiie Yuzuru, Tanaka Wataru, Kayanuma Megumi, Umeda Hiroaki, Machida Yasuhiro, Murakawa Takeshi, Hayashi Hideyuki
生物物理 53 (1) 2013年
1P074 ニトリルヒドラターゼの触媒機構に関する理論的研究(01D. 蛋白質:機能,ポスター,日本生物物理学会年会第51回(2013年度))
Kayanuma Megumi, Hanaoka Kyohei, Shoji Mitsuo
生物物理 53 (1) 2013年
1SAA-03 QM/MM法による光合成酸素発生中心S1状態の電子状態解析(1SAA 新学術領域「人工光合成による太陽光エネルギーの物質変換 : 実用化に向けての異分野融合」共催,光駆動水分解の分子機構 : 光化学系IIと人工光合成,シンポジウム,日本生物物理学会第51回年会(2013年度))
庄司光男, 礒部寛, 山中秀介, 神谷信夫, 沈建仁, 山口兆
生物物理 53 (1) 2013年
OpenFMOにおけるFock行列計算ルーチンのGPGPU化
梅田宏明, 塙敏博, 庄司光男, 朴泰祐
分子科学討論会講演プログラム&要旨(Web) 7th 2013年
OpenFMOにおけるFock行列計算のGPGPUによる高速化への取り組み
梅田宏明, 塙敏博, 庄司光男, 朴泰祐
日本コンピュータ化学会年会講演予稿集 2013 2013年
OpenFMOにおけるFock行列計算ルーチンのGPGPU化について
梅田宏明, 塙敏博, 庄司光男, 朴泰祐
日本コンピュータ化学会年会講演予稿集 2013 2013年
3PT222 QM/MM法による同化型亜硝酸還元酵素の反応機構についての理論的研究(日本生物物理学会第50回年会(2012年度))
Shoji Mitsuo, Hanaoka Kyohei, Kondo Daiki, Umeda Hiroaki, Kayanuma Megumi, Kamiya Katsumasa, Shiraishi Kenji, Nakano Shogo, Katayanagi Katsuo
生物物理 52 2012年
Theory of Chemical Bonds in Metalloenzymes. XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction
Saito Toru, Shoji Mitsuo, Kanda Keita, Isobe Hiroshi, Yamanaka Shusuke, Kitagawa Yasutaka, Yamada Satoru, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 112 (1) 2012年[査読有り]
演算加速装置に基づく超並列クラスタHA-PACSによる大規模計算科学
朴, 泰祐, 佐藤, 三久, 塙, 敏博, 児玉, 祐悦, 高橋, 大介, 建部, 修見, 多田野, 寛人, 藏増, 嘉伸, 吉川, 耕司, 庄司, 光男
情報処理学会研究報告. [ハイパフォーマンスコンピューティング] 2011 (21) 2011年7月
Theoretical studies on electronic structure and magnetic properties of mixed-valence uteroferrin active site
Kenichi Koizumi, Mitsuo Shoji, Kizashi Yamaguchi, Haruki Nakamura
International Journal of Quantum Chemistry 111 (3) 2011年3月[査読有り]
1D1336 酵母プリオンSup35の形成するアミロイド線維のベータヘリックスモデルの安定性に関する理論的研究(蛋白質_物性1,第49回日本生物物理学会年会)
Kondo Daiki, Hanaoka Kyohei, Yang Moonyoung, Kamiya Katsumasa, Shoji Mitsuo, Kawai-Noma Shigeko, Taguchi Hideki, Shiraishi Kenji
生物物理 51 2011年
3C1048 一酸化窒素還元酵素における基質結合状態についての理論的研究(3C 蛋白質_機能2,日本生物物理学会第49回年会)
Shoji Mitsuo, Kondo Daiki, Hanaoka Kyouhei, Yang Moonyoung, Umeda Hiroaki, Kamiya Norimasa, Shiraishi Kenji
生物物理 51 2011年
Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex
Yamaguchi Kizashi, Shoji Mitsuo, Saito Toru, Isobe Hiroshi, Nishihara Satomichi, Koizumi Kenichi, Yamada Satoru, Kawakami Takashi, Kitagawa Yasutaka, Yamanaka Shusuke, Okumura Mitsutaka
International Journal of Quantum Chemistry 110 (15) 2010年[査読有り]
Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species
Saito Toru, Shoji Mitsuo, Isobe Hiroshi, Yamanaka Shusuke, Kitagawa Yasutaka, Yamada Satoru, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 110 (15) 2010年[査読有り]
新規分子構造表示プログラム Makiko の開発
庄司光男, 庄司真紀子
Journal of computer chemistry, Japan 8 (1) 2009年12月
Theoretical study of magnetic interaction between C-60 anion radicals
Y. Kitagawa, Y. Nakanishi, T. Saito, K. Koizumi, M. Shoji, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
POLYHEDRON 28 (9-10) 2009年10月[査読有り]
Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems
T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A 113 (52) 2009年10月[査読有り]
Quantum dynamic simulations for single molecular magnets using anisotropic spin models
T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura, K. Yamaguchi
POLYHEDRON 28 (9-10) 2009年6月[査読有り]
Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions
Yamaguchi Kizashi, Shoji Mitsuo, Isobe Hiroshi, Yamanaka Syusuke, Shimada Jiro, Kitagawa Yasutaka, Okumura Mitsutaka
Polyhedron 28 (9-10) 2009年[査読有り]
Theory of Chemical Bonds in Metalloenzymes XIII: Singlet and Triplet Diradical Mechanisms of Hydroxylations With Iron-Oxo Species and P450 are Revisited
Yamaguchi Kizashi, Yamanaka Syusuke, Isobe Hiroshi, Shoji Mitsuo, Saito Toru, Kitagawa Yasutaka, Okumura Mitsutaka, Shimada Jiro
International Journal of Quantum Chemistry 109 (15) 2009年[査読有り]
Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene With Molecular Oxygen and Iron-Oxo Species Are Revisited
Yamaguchi Kizashi, Yamanaka Syusuke, Shimada Jiro, Isobe Hiroshi, Saito Toru, Shoji Mitsuo, Kitagawa Yasutaka, Okumura Mitsutaka
International Journal of Quantum Chemistry 109 (15) 2009年[査読有り]
Approximately Spin-Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F-2 and Singlet O-2
Kitagawa Yasutaka, Saito Toru, Nakanishi Yasuyuki, Kataoka Yusuke, Shoji Mitsuo, Koizumi Kenichi, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 109 (15) 2009年[査読有り]
Theoretical studies on the structure and effective exchange integral (J(ab)) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method
T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters 456 (1-3) 2008年10月[査読有り]
Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters
Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry 108 (15) 2008年10月[査読有り]
Extended hartree-fock theory of chemical reactions. VIII. hydroxylation reactions by P450
Hiroshi Isobe, Satomichi Nishihara, Mitsuo Shoji, Shusuke Yamanaka, Jiro Shimada, Masayuki Hagiwara, Kizashi Yamaguchi
International Journal of Quantum Chemistry 108 (15) 2008年[査読有り]
Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450
Shoji Mitsuo, Isobe Hiroshi, Saito Toru, Yabushita Hirotaka, Koizumi Kenichi, Kitagawa Yasutaka, Yamanaka Shusuke, Kawakami Takashi, Okumura Mitsutaka, Hagiwara Masayuki, Yamaguchi Kizashi
International Journal of Quantum Chemistry 108 (4) 2008年[査読有り]
Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-Oxo Species
Shoji Mitsuo, Isobe Hiroshi, Saito Toru, Kitagawa Yasutaka, Yamanaka Shusuke, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 108 (15) 2008年[査読有り]
Theoretical investigation of the magnetic interactions of Ni-9 complexes
Shoji Mitsuo, Kitagawa Yasutaka, Kawakami Takashi, Yamanaka Shusuke, Okumura Mitsutaka, Yamaguchi Kizashi
Journal of Physical Chemistry a 112 (17) 2008年[査読有り]
Density functional study of manganese dimer
Shusuke Yamanaka, Takeshi Ukai, Kazuto Nakata, Ryo Takeda, Mitsuo Shoji, Takashi Kawakami, Toshikazu Takada, Kizashi Yamaguchi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 107 (15) 2007年12月
Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes
Ryo Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
POLYHEDRON 26 (9-11) 2007年6月[査読有り]
Ab initio calculation of the Dzyaloshinskii-Moriya parameters: Spin-orbit GSO-HF, HFT, and CI approaches
R. Takeda, S. Yamanaka, M. Shoji, K. Yamaguchi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 107 (6) 2007年5月[査読有り]
Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory
Shusuke Yamanaka, Ryo Takeda, Kazuto Nakata, Toshikazu Takada, Mitsuo Shoji, Yasutaka Kitagawa, Kizashi Yamaguchi
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 310 (2) 2007年3月[査読有り]
Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucieotide reductase and the related species
Shoji Mitsuo, Isobe Hiroshi, Takano Yu, Kitagawa Yasutaka, Yamanaka Shusuke, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 107 (15) 2007年[査読有り]
Theoretical studies on ferromagnetic behavior of [Cr(C-5(CH3)(5))(2)](+)[TCNE](-) and [Mn(C-5(CH3)(5))(2)](+)[TCNQ](-)
Koizumi Kenichi, Shoji Mitsuo, Kitagawa Yasutaka, Takeda Ryo, Yamanaka Shusuke, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
Polyhedron 26 (9-11) 2007年[査読有り]
Geometry optimization method based on approximate spin projection and its application to F(2), CH(2), CH(2)OO, and active site of urease
Kitagawa Yasutaka, Saito Toru, Ito Masahide, Nakanishi Yasuyuki, Shoji Mitsuo, Koizumi Kenichi, Yamanaka Shusuke, Kawakami Takashi, Okumura Mitsutaka, Yamaguchi Kizashi
International Journal of Quantum Chemistry 107 (15) 2007年[査読有り]
Assignments of the Mossbauer spectra of an inorganic [8fe-7S] complex based on the first-principle calculations
Shoji Mitsuo, Saito Toru, Takeda Ryo, Kitagawa Yasutaka, Kawakami Takashi, Yamanaka Shusuke, Okumura Mitutaka, Yamaguchi Kizashi
Chemical Physics Letters 446 (1-3) 2007年[査読有り]
A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster
Shoji Mitsuo, Koizumi Kenichi, Takeda Ryo, Kitagawa Yasutaka, Yamanaka Shusuke, Okumura Mitsutaka, Yamaguchi Kizashi
Polyhedron 26 (9-11) 2007年[査読有り]
Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe-7S] core
M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Y. Ohki, Y. Sunada, M. Honda, K. Tatsumi
International Journal of Quantum Chemistry 106 (15) 2006年12月
The electronic structure and magnetic property of μ-hydroxo bridged manganese porphyrin dimer
K. Koizumi, M. Shoji, Y. Kitagawa, H. Ohoyama, T. Kasai, K. Yamaguchi
European Physical Journal D 38 (1) 2006年4月
Quantum dynamics of exciton recurrence motion in dendritic molecular aggregates
H Nitta, M Shoji, M Takahata, M Nakano, D Yamaki, K Yamaguchi
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 178 (2-3) 2006年3月[査読有り]
Theoretical study on the electronic structure of [4Fe-4S] cluster
M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B 7A-B 2006年[査読有り]
Hybrid-DFT study on the high-valent metal-oxo bonds in manganese porphyrins and related species
K. Koizumi, M. Shoji, Y. Kitagawa, H. Isobe, R. Takeda, S. Yamanaka, K. Yamaguchi
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B 7A-B 2006年[査読有り]
Search for the ground states of ising spin clusters by using the genetic algorithms
Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura, Kizashi Yamaguchi
International Journal of Quantum Chemistry 105 (6) 2005年12月[査読有り]
Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case
S Yamanaka, R Takeda, M Shoji, Y Kitagawa, H Honda, K Yamaguchi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 105 (6) 2005年12月[査読有り]
Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices
M Takahata, M Shoji, H Nitta, R Takeda, S Yamanaka, M Okumura, M Nakano, K Yamaguchi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 105 (6) 2005年12月[査読有り]
Theoretical study on the magnetic interactions of active site in hemerythrin
M. Shoji, T. Hamamoto, K. Koizumi, H. Isobe, Y. Kitagawa, Y. Takano, S. Yamanaka, M. Okumura, K. Yamaguchi
Polyhedron, 2005, 40, 2701-2707 24 (16-17) 2005年11月[査読有り]
Theoretical studies on magnetic interactions between Ni(II) ions in Urease
Y. Maruno, M. Shoji, K. Koizumi, Y. Nishiyama, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron, 2005, 24, 2751-2757 24 (16-17) 2005年11月[査読有り]
Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni5 and Ni7 complexes
Y. Kitagawa, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron, 2005, 24, 2778-2783 24 (16-17) 2005年11月[査読有り]
Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer
K. Koizumi, M. Shoji, Y. Kitagawa, T. Taniguchi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron, 2005, 24, 2720-2725 24 (16-17) 2005年11月[査読有り]
Theoretical studies on dissociation of metal-carbon bond in Cobalamin;- formulation and calculation -
Y. Nishiyama, M. Shoji, K. Koizumi, Y. Maruno, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron, 2005, 24, 2745-2750 24 (16-17) 2005年11月[査読有り]
A theoretical study of zero-field splitting of organic biradicals
M Shoji, K Koizumi, T Hamamoto, T Taniguchi, R Takeda, Y Kitagawa, T Kawakami, M Okumura, S Yamanaka, K Yamaguchi
POLYHEDRON 24 (16-17) 2005年11月[査読有り]
Theoretical direct evaluation of inter-dimer J values in BETS salts
T Kawakami, T Taniguchi, M Shoji, Y Kitagawa, M Okumura, K Yamaguchi
POLYHEDRON 24 (16-17) 2005年11月[査読有り]
Ab initio GSO-DFT study of spin-frustrated transition metal systems
S Yamanaka, R Takeda, M Shoji, K Koizumi, Y Kitagawa, K Yamaguchi
POLYHEDRON 24 (16-17) 2005年11月[査読有り]
Formulation of master equation approach involving spin-phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers
M Takahata, M Shoji, S Yamanaka, M Nakano, K Yamaguchi
POLYHEDRON 24 (16-17) 2005年11月[査読有り]
Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters
M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem., 2005, 105, 628-644 105 (6) 2005年10月[査読有り]
A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets
Takeshi Taniguchi, Yuji Watazu, Mitsuo Shoji, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi
Synthetic Metals 154 (1-3) 2005年10月[査読有り]
Theory of chemical bonds in metalloenzymes I:Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores
M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 100 (6) 2004年11月
Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method
Y. Kitagawa, S. Yamanaka, R. Takeda, M. Shoji, K. Koizumi, Y. Nishiyama, Y. Maruno, T. Kawakami, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem., 2004, 100, 927-936 100 (6) 2004年10月[査読有り]
The Electronic structure and magnetic propertiy of metal-oxo, porphyrin manganese-oxo and m-oxo-bridged manganese prophyrin dimmer
K. Koizumi, M. Shoji, Y. Nishiyama, Y. Maruno, Y. Kitagawa, K. Soda, S. Yamanaka, M. Okumura, K. Yamaguchi
Int. J. Quant. Chem., 2004, 100, 943-956 100 (6) 2004年10月[査読有り]
Hybrid density-functional theory studies on stable polycarbenes
M Shoji, T Taniguchi, T Kawakami, K Yamaguchi
POLYHEDRON 22 (14-17) 2003年7月
受賞
▼▲
2023年5月
量子生命科学会量子生命科学会研究奨励賞量子生命科学に関連する研究において顕著な業績を挙げた
2022年5月
量子生命学会量子生命学会第四回大会優秀発表賞（口頭発表）光合成水分解酸素発生における Mnの自然選択の理由
2021年9月
量子生命科学会量子生命科学会第3回大会優秀発表賞 (口頭発表）銅含有アミン酸化酵素におけるセミキノンラジカル生成機構の理論解明
2020年12月
量子生命科学会量子生命科学会第二回大会優秀発表賞 (口頭発表) 銅含有アミン酸化酵素のプロトン化状態についてのQM/MM解析
書籍等出版物
▼▲
ADVANCES IN QUANTUM CHEMISTRY, VOL 84
Yamaguchi, Kizashi, Miyagawa, Koichi, Isobe, Hiroshi, Shoji, Mitsuo, Kawakami, Takashi, Yamanaka, Shusuke (範囲:Isolobal and isospin analogy between organic and inorganic open-shell molecules-Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis)
環境技術
庄司,光男 (担当:分担執筆, 範囲:量子化学計算ビギナーズガイド)
量子化学計算ビギナーズガイド
庄司光男 (担当:単著, 範囲:45-49)
Gaussian16で始める量子化学超入門
庄司, 光男 (担当:単著, 範囲:フリーソフトで始める分子モデリング)
フリーソフトで始める分子モデリング
庄司, 光男 (担当:単著)
競争的資金等の研究課題
▼▲
光合成における光誘導水分解反応機構及び光エネルギー利用機構の解明
科学研究費助成事業
研究期間: 2022年4月 - 2027年3月代表者: 沈建仁, 庄司光男, 秋田総理, 菅倫寛, 山口兆
XFEL-SFXによる化学反応解明を目指した「反応追跡結晶」の構築
科学研究費助成事業
研究期間: 2022年4月 - 2026年3月代表者: 上野隆史, 庄司光男, 南後恵理子
分子シミュレーションによるタンパク質化学反応ダイナミクスの解明
科学研究費助成事業
研究期間: 2020年4月 - 2024年3月代表者: 宮下治, 庄司光男, 篠田恵子
時分割実験のための多様な反応誘起システムの開発
科学研究費助成事業
研究期間: 2019年6月 - 2024年3月代表者: 南後恵理子, 清水伸隆, 大和田成起, 宮下治, 庄司光男, 篠田恵子
生体内量子多体系における特異的化学反応の機構解明
JST-PRESTO
研究期間: 2019年10月 - 2023年3月代表者: 庄司光男
自然・半導体・分子触媒で利用可能な多様な水分解反応機構の解明
新学術領域研究(研究領域提案型)
研究期間: 2020年4月 - 2022年3月代表者: 庄司光男
光化学系II酸素発生中心における再活性化機構についての理論的解明
科学研究費助成事業
研究期間: 2018年4月 - 2020年3月代表者: 庄司光男
光化学系II酸素発生中心における水分解反応の全反応経路解明
科学研究費助成事業
研究期間: 2017年4月 - 2020年3月代表者: 庄司光男
酵素活性中心の構造変化とゆらぎにリンクする触媒反応遷移状態の制御機構
科学研究費助成事業
研究期間: 2016年7月 - 2020年3月代表者: 岡島俊英, 中井忠志, 庄司光男, 村川武志
計算科学によるアストロバイオロジーへの理論的挑戦
科学研究費助成事業
研究期間: 2016年4月 - 2019年3月代表者: 相川祐理, 庄司光男, 古家健次
補欠分子族含有酵素におけるプロトン・電子移動の協同的制御機構の解明
科学研究費助成事業
研究期間: 2015年4月 - 2019年3月代表者: 林秀行, 村川武志, 庄司光男
トレオニン合成酵素の全反応機構の理論的解明
科学研究費助成事業
研究期間: 2014年4月 - 2017年3月代表者: 庄司光男, 林秀行, 氏家譲, 田中弥
光合成系Ⅱにおける水分解反応の学理解明
科学研究費助成事業
研究期間: 2012年 - 2017年代表者: 沈建仁, 野口巧, 山口兆, 庄司光男, 菅倫寛, 秋田総理, 三野広幸, 加藤祐樹, 磯部寛
ピリドキサール酵素の反応特異性制御機構の解明
科学研究費助成事業
研究期間: 2012年4月 - 2016年3月代表者: 林秀行, 村川武志, 庄司光男
生体酵素における反応機構と反応制御機構解明のための理論的研究
科学研究費助成事業
研究期間: 2012年4月 - 2014年3月代表者: 庄司光男
酵素反応機構の解明、生物無機化学、分子動力学、分子磁性、多核金属錯体、可視化プログラム(Makiko)

	氏名	谷一寿
	Name	TANI Kazutoshi
	所属
	所属研究科/学類	生命環境科学研究科/生命環境学群生物学類
	職名	教授
	研究テーマ	クライオ電子顕微鏡を用いた蛋白質複合体立体構造解析
	関連リンク	Trios researchmap
	Email	ktaniccs.tsukuba.ac.jp

研究キーワード
経歴
2023年12月
-
現在
筑波大学計算科学研究センター教授
2019年4月
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2023年11月
三重大学医学系研究科特任教授
2015年4月
-
2019年3月
名古屋大学細胞生理学研究センター基礎生物学研究部門特任教授
2012年4月
-
2015年3月
名古屋大学細胞生理学研究センター基礎生物学研究部門特任准教授
論文
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High-resolution structure and biochemical properties of the LH1–RC photocomplex from the model purple sulfur bacterium, Allochromatium vinosum
Kazutoshi Tani, Ryo Kanno, Ayaka Harada, Yuki Kobayashi, Akane Minamino, Shinji Takenaka, Natsuki Nakamura, Xuan-Cheng Ji, Endang R. Purba, Malgorzata Hall, Long-Jiang Yu, Michael T. Madigan, Akira Mizoguchi, Kenji Iwasaki, Bruno M. Humbel, Yukihiro Kimura, Zheng-Yu Wang-Otomo
Communications Biology 7 (1) 2024年2月[査読有り]
Rhodobacter capsulatus forms a compact crescent-shaped LH1-RC photocomplex.
Kazutoshi Tani, Ryo Kanno, Xuan-Cheng Ji, Itsusei Satoh, Yuki Kobayashi, Malgorzata Hall, Long-Jiang Yu, Yukihiro Kimura, Akira Mizoguchi, Bruno M Humbel, Michael T Madigan, Zheng-Yu Wang-Otomo
Nature communications 14 (1) 2023年2月[査読有り]
Advances in the Spectroscopic and Structural Characterization of Core Light-Harvesting Complexes from Purple Phototrophic Bacteria
Yukihiro Kimura, Kazutoshi Tani, Michael T. Madigan, Zheng-Yu Wang-Otomo
The Journal of Physical Chemistry B 2023年1月[査読有り]
An LH1–RC photocomplex from an extremophilic phototroph provides insight into origins of two photosynthesis proteins
Kazutoshi Tani, Ryo Kanno, Keigo Kurosawa, Shinichi Takaichi, Kenji V. P. Nagashima, Malgorzata Hall, Long-Jiang Yu, Yukihiro Kimura, Michael T. Madigan, Akira Mizoguchi, Bruno M. Humbel, Zheng-Yu Wang-Otomo
Communications Biology 5 (1) 2022年11月[査読有り]
A Ca2+-binding motif underlies the unusual properties of certain photosynthetic bacterial core light-harvesting complexes.
Kazutoshi Tani, Kazumi Kobayashi, Naoki Hosogi, Xuan-Cheng Ji, Sakiko Nagashima, Kenji V P Nagashima, Airi Izumida, Kazuhito Inoue, Yusuke Tsukatani, Ryo Kanno, Malgorzata Hall, Long-Jiang Yu, Isamu Ishikawa, Yoshihiro Okura, Michael T Madigan, Akira Mizoguchi, Bruno M Humbel, Yukihiro Kimura, Zheng-Yu Wang-Otomo
The Journal of biological chemistry 298 (6) 2022年4月[査読有り]
Asymmetric structure of the native Rhodobacter sphaeroides dimeric LH1-RC complex.
Kazutoshi Tani, Ryo Kanno, Riku Kikuchi, Saki Kawamura, Kenji V P Nagashima, Malgorzata Hall, Ai Takahashi, Long-Jiang Yu, Yukihiro Kimura, Michael T Madigan, Akira Mizoguchi, Bruno M Humbel, Zheng-Yu Wang-Otomo
Nature communications 13 (1) 2022年4月[査読有り]
Structures of human pannexin-1 in nanodiscs reveal gating mediated by dynamic movement of the N terminus and phospholipids.
Maki Kuzuya, Hidemi Hirano, Kenichi Hayashida, Masakatsu Watanabe, Kazumi Kobayashi, Tohru Terada, Md Iqbal Mahmood, Florence Tama, Kazutoshi Tani, Yoshinori Fujiyoshi, Atsunori Oshima
Science signaling 15 (720) 2022年2月[査読有り]
A previously unrecognized membrane protein in the Rhodobacter sphaeroides LH1-RC photocomplex
Kazutoshi Tani, Kenji V. P. Nagashima, Ryo Kanno, Saki Kawamura, Riku Kikuchi, Malgorzata Hall, Long-Jiang Yu, Yukihiro Kimura, Michael T. Madigan, Akira Mizoguchi, Bruno M. Humbel, Zheng-Yu Wang-Otomo
Nature Communications 12 (1) 2021年11月[査読有り]
Cryo-EM Structure of the Photosynthetic LH1-RC Complex from Rhodospirillum rubrum.
Kazutoshi Tani, Ryo Kanno, Xuan-Cheng Ji, Malgorzata Hall, Long-Jiang Yu, Yukihiro Kimura, Michael T Madigan, Akira Mizoguchi, Bruno M Humbel, Zheng-Yu Wang-Otomo
Biochemistry 62 2021年7月[査読有り]
Structural insights into the targeting specificity of ubiquitin ligase for S. cerevisiae isocitrate lyase but not C. albicans isocitrate lyase.
Keito Hiragi, Kazuya Nishio, Shu Moriyama, Tasuku Hamaguchi, Akira Mizoguchi, Koji Yonekura, Kazutoshi Tani, Tsunehiro Mizushima
Journal of structural biology 213 (3) 2021年5月[査読有り]
Cryo-EM structure of a Ca2+-bound photosynthetic LH1-RC complex containing multiple αβ-polypeptides.
Kazutoshi Tani, Ryo Kanno, Yuki Makino, Malgorzata Hall, Mizuki Takenouchi, Michie Imanishi, Long-Jiang Yu, Jörg Overmann, Michael T Madigan, Yukihiro Kimura, Akira Mizoguchi, Bruno M Humbel, Zheng-Yu Wang-Otomo
Nature communications 11 (1) 2020年10月[査読有り]
Characterization of Critical Residues in the Extracellular and Transmembrane Domains of the Endothelin Type B Receptor for Propagation of the Endothelin-1 Signal.
Tomoko Doi, Kohei Kikuta, Kazutoshi Tani
Biochemistry 59 (18) 2020年5月[査読有り]
Development of a deep learning-based method to identify “good” regions of a cryo-electron microscopy grid
Yuichi Yokoyama, Tohru Terada, Kentaro Shimizu, Kouki Nishikawa, Daisuke Kozai, Atsuhiro Shimada, Akira Mizoguchi, Yoshinori Fujiyoshi, Kazutoshi Tani
Biophysical Reviews 12 2020年3月[査読有り]
Cryo-EM structures of undocked innexin-6 hemichannels in phospholipids
Batuujin Burendei, Ruriko Shinozaki, Masakatsu Watanabe, Tohru Terada, Kazutoshi Tani, Yoshinori Fujiyoshi, Atsunori Oshima
Science Advances 6 2020年2月[査読有り]
Structural insights into thermostabilization of leucine dehydrogenase from its atomic structure by cryo-electron microscopy
Hiroki Yamaguchi, Akiko Kamegawa, Kunio Nakata, Tatsuki Kashiwagi, Toshimi Mizukoshi, Yoshinori Fujiyoshi, Kazutoshi Tani
Journal of Structural Biology 205 (1) 2019年1月[査読有り]
X-ray structures of endothelin ETB receptor bound to clinical antagonist bosentan and its analog
Wataru Shihoya, Tomohiro Nishizawa, Keitaro Yamashita, Asuka Inoue, Kunio Hirata, Francois Marie Ngako Kadji, Akiko Okuta, Kazutoshi Tani, Junken Aoki, Yoshinori Fujiyoshi, Tomoko Doi, Osamu Nureki
NATURE STRUCTURAL & MOLECULAR BIOLOGY 24 (9) 2017年9月[査読有り]
The cryo-EM structure of gastric H+, K+-ATPase with bound BYK99, a high-affinity member of K+-competitive, imidazo[1,2-a]pyridine inhibitors
Kazuhiro Abe, Jun Shimokawa, Mao Naito, Keith Munson, Olga Vagin, George Sachs, Hiroshi Suzuki, Kazutoshi Tani, Yoshinori Fujiyoshi
SCIENTIFIC REPORTS 7 (1) 2017年7月[査読有り]
Crystal structures of claudins: insights into their intermolecular interactions
Hiroshi Suzuki, Kazutoshi Tani, Yoshinori Fujiyoshi
ANNALS OF THE NEW YORK ACADEMY OF SCIENCES 1397 (1) 2017年6月[査読有り]
Atomic structure of the innexin-6 gap junction channel determined by cryo-EM
Atsunori Oshima, Kazutoshi Tani, Yoshinori Fujiyoshi
NATURE COMMUNICATIONS 7 2016年12月[査読有り]
Activation mechanism of endothelin ETB receptor by endothelin-1
Wataru Shihoya, Tomohiro Nishizawa, Akiko Okuta, Kazutoshi Tani, Naoshi Dohmae, Yoshinori Fujiyoshi, Osamu Nureki, Tomoko Doi
NATURE 537 (7620) 2016年9月[査読有り]
Thermostabilization of the Human Endothelin Type B Receptor
Akiko Okuta, Kazutoshi Tani, Shoko Nishimura, Yoshinori Fujiyoshi, Tomoko Doi
JOURNAL OF MOLECULAR BIOLOGY 428 (11) 2016年6月[査読有り]
Two-dimensional crystallization of monomeric bovine cytochrome c oxidase with bound cytochrome c in reconstituted lipid membranes
Yukiho Osuda, Kyoko Shinzawa-Itoh, Kazutoshi Tani, Shintaro Maeda, Shinya Yoshikawa, Tomitake Tsukihara, Christoph Gerle
MICROSCOPY 65 (3) 2016年6月[査読有り]
Structure and inhibitor of water channel in brain
Yukihiro Tanimura, Kazutoshi Tani, Hiroshi Suzuki, Kouki Nishikawa, Akiko Kamegawa, Yoko Hiroaki, Yoshinori Fujiyoshi
Water: The Forgotten Biological Molecule 2016年4月
Two-dimensional crystal structure of aquaporin-4 bound to the inhibitor acetazolamide
Akiko Kamegawa, Yoko Hiroaki, Kazutoshi Tani, Yoshinori Fujiyoshi
MICROSCOPY 65 (2) 2016年4月[査読有り]
Claudin-21 Has a Paracellular Channel Role at Tight Junctions
Hiroo Tanaka, Yasuko Yamamoto, Hiroka Kashihara, Yuji Yamazaki, Kazutoshi Tani, Yoshinori Fujiyoshi, Katsuhiko Mineta, Kosei Takeuchi, Atsushi Tamura, Sachiko Tsukita
MOLECULAR AND CELLULAR BIOLOGY 36 (6) 2016年3月[査読有り]
Hexadecameric structure of an invertebrate gap junction channel
Oshima, Atsunori, Matsuzawa, Tomohiro, Murata, Kazuyoshi, Tani, Kazutoshi, Fujiyoshi, Yoshinori
JOURNAL OF MOLECULAR BIOLOGY 428 (6) 2016年3月[査読有り]
Three-Dimensional Structure of Innexin GAP Junction Channels Studied by Electron Crystallography
Oshima Atsunori, Matsuzawa Tomohiro, Murata Kazuyoshi, Tani Kazutoshi, Fujiyoshi Yoshinori
BIOPHYSICAL JOURNAL 110 (3) 2016年2月[査読有り]
Bovine F1Fo ATP synthase monomers bend the lipid bilayer in 2D membrane crystals
Chimari Jiko, Karen M. Davies, Kyoko Shinzawa-Itoh, Kazutoshi Tani, Shintaro Maeda, Deryck J. Mills, Tomitake Tsukihara, Yoshinori Fujiyoshi, Werner Kuehlbrandt, Christoph Gerle
ELIFE 4 (4) 2015年3月[査読有り]
Structural insight into tight junction disassembly by Clostridium perfringens enterotoxin
Yasunori Saitoh, Hiroshi Suzuki, Kazutoshi Tani, Kouki Nishikawa, Katsumasa Irie, Yuki Ogura, Atsushi Tamura, Sachiko Tsukita, Yoshinori Fujiyoshi
SCIENCE 347 (6223) 2015年2月[査読有り]
Model for the Architecture of Claudin-Based Paracellular Ion Channels through Tight Junctions
Hiroshi Suzuki, Kazutoshi Tani, Atsushi Tamura, Sachiko Tsukita, Yoshinori Fujiyoshi
JOURNAL OF MOLECULAR BIOLOGY 427 (2) 2015年1月[査読有り]
Systematic Comparison of Molecular Conformations of H+,K+-ATPase Reveals an Important Contribution of the A-M2 Linker for the Luminal Gating
Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi
JOURNAL OF BIOLOGICAL CHEMISTRY 289 (44) 2014年10月[査読有り]
Water channel structures analysed by electron crystallography
Tani, K., Fujiyoshi, Y.
Biochimica et Biophysica Acta - General Subjects 1840 (5) 2014年5月[査読有り]
Crystal Structure of a Claudin Provides Insight into the Architecture of Tight Junctions
Hiroshi Suzuki, Tomohiro Nishizawa, Kazutoshi Tani, Yuji Yamazaki, Atsushi Tamura, Ryuichiro Ishitani, Naoshi Dohmae, Sachiko Tsukita, Osamu Nureki, Yoshinori Fujiyoshi
SCIENCE 344 (6181) 2014年4月[査読有り]
Three-dimensional structure of bovine heart NADH: ubiquinone oxidoreductase (complex I) by electron microscopy of a single negatively stained two-dimensional crystal
Satoru Shimada, Kyoko Shinzawa-Itoh, Satoko Amano, Yui Akira, Atsuo Miyazawa, Tomitake Tsukihara, Kazutoshi Tani, Christoph Gerle, Shinya Yoshikawa
MICROSCOPY 63 (2) 2014年4月[査読有り]
Two-dimensional crystallization of intact F-ATP synthase isolated from bovine heart mitochondria
Shintaro Maeda, Kyoko Shinzawa-Itoh, Kaoru Mieda, Mami Yamamoto, Yumiko Nakashima, Yumi Ogasawara, Chimari Jiko, Kazutoshi Tani, Atsuo Miyazawa, Christoph Gerle, Shinya Yoshikawa
ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY AND CRYSTALLIZATION COMMUNICATIONS 69 (12) 2013年12月[査読有り]
Carbon sandwich preparation preserves quality of two-dimensional crystals for cryo-electron microscopy
Fan Yang, Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi
MICROSCOPY 62 (6) 2013年12月[査読有り]
Two alternative conformations of a voltage-gated sodium channel
Ching-Ju Tsai, Kazutoshi Tani, Katsumasa Irie, Yoko Hiroaki, Takushi Shimomura, Duncan G. McMillan, Gregory M. Cook, Gebhard F.X. Schertler, Yoshinori Fujiyoshi, Xiao-Dan Li
Journal of Molecular Biology 425 (22) 2013年11月[査読有り]
Visualization of two distinct states of disassembly in the bacterial V-ATPase from Thermus thermophilus
Kazutoshi Tani, Christopher P. Arthur, Masatada Tamakoshi, Ken Yokoyama, Kaoru Mitsuoka, Yoshinori Fujiyoshi, Christoph Gerle
MICROSCOPY 62 (4) 2013年8月[査読有り]
The four-transmembrane protein IP39 of Euglena forms strands by a trimeric unit repeat.
Hiroshi Suzuki, Yasuyuki Ito, Yuji Yamazaki, Katsuhiko Mineta, Masami Uji, Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi, Sachiko Tsukita
Nature communications 4 2013年[査読有り]
Strand formation by a trimeric unit repeat of four-transmembrane proteins in Euglena
H. Suzuki, Y. Ito, Y. Yamazaki, K. Mineta, M. Uji, K. Abe, K. Tani, Y. Fujiyoshi, S. Tsukita
Nat. Commun 4 2013年[査読有り]
Cryo-EM structure of gastric H+,K+-ATPase with a single occupied cation-binding site
Kazuhiro Abe, Kazutoshi Tani, Thomas Friedrich, Yoshinori Fujiyoshi
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 109 (45) 2012年11月[査読有り]
Water permeability and characterization of aquaporin-11
Kaya Yakata, Kazutoshi Tani, Yoshinori Fujiyoshi
JOURNAL OF STRUCTURAL BIOLOGY 174 (2) 2011年5月[査読有り]
Asymmetric Configurations and N-terminal Rearrangements in Connexin26 Gap Junction Channels
Oshima, Atsunori, Tani, Kazutoshi, Toloue, Masoud M., Hiroaki, Yoko, Smock, Amy, Inukai, Sayaka, Cone, Angela, Nicholson, Bruce J., Sosinsky, Gina E., Fujiyoshi, Yoshinori
JOURNAL OF MOLECULAR BIOLOGY 405 (3) 2011年1月[査読有り]
Conformational rearrangement of gastric H+,K+-ATPase induced by an acid suppressant
Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi
NATURE COMMUNICATIONS 2 2011年1月[査読有り]
Influence of the Cytoplasmic Domains of Aquaporin-4 on Water Conduction and Array Formation
Tadanori Mitsuma, Kazutoshi Tani, Yoko Hiroaki, Akiko Kamegawa, Hiroshi Suzuki, Hiroshi Hibino, Yoshihisa Kurachi, Yoshinori Fujiyoshi
JOURNAL OF MOLECULAR BIOLOGY 402 (4) 2010年10月[査読有り]
Structural and functional characterization of H+,K+-ATPase with bound fluorinated phosphate analogs
Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi
JOURNAL OF STRUCTURAL BIOLOGY 170 (1) 2010年4月[査読有り]
Structure and inhibitor of water channel in brain
Tanimura, Y., Tani, K., Suzuki, H., Nishikawa, K., Kamegawa, A., Hiroaki, Y., Fujiyoshi, Y.
Water: The Forgotten Biological Molecule 2010年
Inter-subunit interaction of gastric H+,K+-ATPase prevents reverse reaction of the transport cycle
Kazuhiro Abe, Kazutoshi Tani, Tomohiro Nishizawa, Yoshinori Fujiyoshi
EMBO JOURNAL 28 (11) 2009年6月[査読有り]
Mechanism of Aquaporin-4's Fast and Highly Selective Water Conduction and Proton Exclusion
Kazutoshi Tani, Tadanori Mitsuma, Yoko Hiroaki, Akiko Kamegawa, Kouki Nishikawa, Yukihiro Tanimura, Yoshinori Fujiyoshi
JOURNAL OF MOLECULAR BIOLOGY 389 (4) 2009年6月[査読有り]
Structural analysis of 2D crystals of gastric H+,K+-ATPase in different states of the transport cycle
Tomohiro Nishizawa, Kazuhiro Abe, Kazutoshi Tani, Yoshinori Fujiyoshi
JOURNAL OF STRUCTURAL BIOLOGY 162 (2) 2008年5月[査読有り]
Projection structure of a N-terminal deletion mutant of connexin 26 channel with decreased central pore density.
Atsunori Oshima, Kazutoshi Tani, Yoko Hiroaki, Yoshinori Fujiyoshi, Gina E Sosinsky
Cell communication & adhesion 15 (1) 2008年5月[査読有り]
Dodecamer rotor ring defines H+/ATP ratio for ATP synthesis of prokaryotic V-ATPase from Thermus thermophilus
Masashi Toei, Christoph Gerle, Masahiro Nakano, Kazutoshi Tani, Nobuhiko Gyobu, Masatada Tamakoshi, Nobuhito Sone, Masasuke Yoshida, Yoshinori Fujiyoshi, Kaoru Mitsuoka, Ken Yokoyama
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 104 (51) 2007年12月[査読有り]
Three-dimensional structure of a human connexin26 gap junction channel reveals a plug in the vestibule
Oshima, Atsunori, Tani, Kazutoshi, Hiroaki, Yoko, Fujiyoshi, Yoshinori, Sosinsky, Gina E.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 104 (24) 2007年6月[査読有り]
Two dimensional crystallization and projection structure of a human connexin26
A. Oshima, K. Tani, Y. Hiroaki, Y. Fujiyoshi, G. E. Sosinsky
Microscopy and Microanalysis 12 (2) 2006年8月[査読有り]
Two-dimensional crystallization and analysis of projection images of intact Thermus thermophilus V-ATPase
C Gerle, K Tani, K Yokoyama, M Tamakoshi, M Yoshida, Y Fujiyoshi, K Mitsuoka
JOURNAL OF STRUCTURAL BIOLOGY 153 (2) 2006年2月[査読有り]
Implications of the aquaporin-4 structure on array formation and cell adhesion
Y Hiroaki, K Tani, A Kamegawa, N Gyobu, K Nishikawa, H Suzuki, T Walz, S Sasaki, K Mitsuoka, K Kimura, A Mizoguchi, Y Fujiyoshi
JOURNAL OF MOLECULAR BIOLOGY 355 (4) 2006年1月[査読有り]
Improved specimen preparation for cryo-electron microscopy using a symmetric carbon sandwich technique
N Gyobu, K Tani, Y Hiroaki, A Kamegawa, K Mitsuoka, Y Fujiyoshi
JOURNAL OF STRUCTURAL BIOLOGY 146 (3) 2004年6月[査読有り]
Solution structure of the SEA domain from the murine homologue of ovarian cancer antigen CA125 (MUC16)
T Maeda, M Inoue, S Koshiba, T Yabuki, M Aoki, E Nunokawa, E Seki, T Matsuda, Y Motoda, A Kobayashi, F Hiroyasu, M Shirouzu, T Terada, N Hayami, Y Ishizuka, N Shinya, A Tatsuguchi, M Yoshida, H Hirota, Y Matsuo, K Tani, T Arakawa, P Carninci, J Kawai, Y Hayashizaki, T Kigawa, S Yokoyama
JOURNAL OF BIOLOGICAL CHEMISTRY 279 (13) 2004年3月[査読有り]
Inositol 1,4,5-trisphosphate receptor contains multiple cavities and L-shaped ligand-binding domains
C Sato, K Hamada, T Ogura, A Miyazawa, K Iwasaki, Y Hiroaki, K Tani, A Terauchi, Y Fujiyoshi, K Mikoshiba
JOURNAL OF MOLECULAR BIOLOGY 336 (1) 2004年2月[査読有り]
Solution structure of a BolA-like protein from Mus musculus
T Kasai, M Inoue, S Koshiba, T Yabuki, M Aoki, E Nunokawa, E Seki, T Matsuda, N Matsuda, Y Tomo, M Shirouzu, T Terada, N Obayashi, H Hamana, N Shinya, A Tatsuguchi, S Yasuda, M Yoshida, H Hirota, Y Matsuo, K Tani, H Suzuki, T Arakawa, P Carninci, J Kawai, Y Hayashizaki, T Kigawa, S Yokoyama
PROTEIN SCIENCE 13 (2) 2004年2月[査読有り]
Automated search of natively folded protein fragments for high-throughput structure determination in structural genomics
Y Kuroda, K Tani, Y Matsuo, S Yokoyama
PROTEIN SCIENCE 9 (12) 2000年12月[査読有り]
A set of computer programs for determining defocus and astigmatism in electron images
K Tani, H Sasabe, C Toyoshima
ULTRAMICROSCOPY 65 (1-2) 1996年9月[査読有り]
受賞
書籍等出版物
現代生物科学入門構造機能生物学・膜タンパク質構造機能生物学
藤吉好則, 谷一寿 (担当:共著)
STRUCTURE AND INHIBITOR OF WATER CHANNEL IN BRAIN
Y. Tanimura, K. Tani, H. Suzuki, K. Nishikawa, A. Kamegawa, Y. Hiroaki, Y. Fujiyoshi (担当:共著)
競争的資金等の研究課題
▼▲
ユビキチンリガーゼが制御する病原菌感染と生体防御応答の構造生物学的解析
科学研究費助成事業
研究期間: 2024年4月 - 2028年3月代表者: 水島恒裕, 谷一寿
光合成細菌由来コア光捕集複合体の光エネルギー変換最適化の構造基盤解明
科学研究費助成事業
研究期間: 2022年4月 - 2025年3月代表者: 谷一寿
病原細菌エフェクターによるNF-κB経路を標的とした感染機構の解析
科学研究費助成事業基盤研究(B)
研究期間: 2020年4月 - 2024年3月代表者: 水島恒裕, 谷一寿, Kim Minsoo
クライオ電子顕微鏡を用いた膜タンパク質の高分解能動的構造解析と技術人材育成支援
創薬等ライフサイエンス研究支援基盤事業
研究期間: 2017年9月 - 2022年3月代表者: 谷一寿
電子線トモグラフィーと結晶学を組み合わせた膜タンパク質の構造解析手法の確立
科学研究費助成事業挑戦的研究(萌芽)
研究期間: 2017年6月 - 2020年3月代表者: 谷一寿
チャネルを中心とした構造生理学的研究
科学研究費助成事業基盤研究(S)
研究期間: 2015年5月 - 2020年3月代表者: 藤吉好則, 大嶋篤典, 谷一寿, 阿部一啓, 入江克雅
脳におけるアクアポリン４の立体構造と機能連関
科学研究費助成事業基盤研究(C)
研究期間: 2014年4月 - 2017年3月代表者: 谷一寿, 藤吉好則
プロトン濃度勾配維持に関連する膜タンパク質の電子線結晶学を用いた構造機能解析
科学研究費助成事業若手研究(B)
研究期間: 2010年4月 - 2014年3月代表者: 谷一寿, 藤吉好則, 阿部一啓

	氏名	原田隆平
	Name	HARADA Ryuhei
	所属
	所属研究科/学類	生命環境科学研究科/生命環境学群生物学類
	職名	准教授
	研究テーマ	タンパク質の分子動力学シミュレーション
	関連リンク	TRIOS researchmap
	Email	ryuheiccs.tsukuba.ac.jp

研究キーワード
▼▲
生物物理学
ソフトマターの物理
非平衡物理
タンパク質・核酸
物理化学
理論化学
化学物理
自由エネルギー地形
計算化学
バイオインフォマティクス
レアイベントサンプリング
機械学習
インシリコ創薬
受容体
液-液相分離
膜透過
エピジェネティクス
核膜輸送
分散型計算
経歴
2019年2月
-
現在
筑波大学計算科学研究センター准教授
2018年4月
-
2019年1月
筑波大学計算科学研究センター助教
2015年4月
-
2018年3月
日本学術振興会特別研究員 PD
2014年4月
-
2015年3月
筑波大学計算科学研究センター研究員
2011年4月
-
2014年3月
理化学研究所計算科学研究機構特別研究員
論文
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Unveiling the Antiviral Inhibitory Activity of Ebselen and Ebsulfur Derivatives on SARS-CoV-2 Using Machine Learning-based QSAR, LB-PaCS-MD, and Experimental Assay
Silpsiri Sinsulpsiri, Yuji Nishii, Qing-Feng Xu-Xu, Masahiro Miura, Patcharin Wilasluck, Kanokwan Salamteh, Peerapon Deetanya, Kittikhun Wangkanon, Aphinya Suroengri, Siwaporn Boonyasuppayakorn, Lian Duan, Ryuhei Harada, Kowit Hengphasatporn, Yasuteru Shigeta, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol
Scientific Report, Submission ID: 656b9963-57b8-45bd-be24-c14c17c0bb6b, under review 2024年10月[査読有り]
BEMM-GEN: A Tool for Generating a Biomolecular Environment Mimicking Model for Molecular Dynamics Simulation
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling, DOI: 10.1021/acs.jcim.4c01467, in press 2024年10月[査読有り]
Structural Fluctuation in Homodimeric Aminoacyl-tRNA Synthetases Induces Half-of-the-sites Activity
Yoshino Okamoto, Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
The Journal of Physical Chemistry B, Manuscript ID jp-2024-05191x.R1, under revision 2024年10月[査読有り]
Evaluating Solubility, Stability, and Inclusion Complexation of Oxyresveratrol with Various β-cyclodextrin Derivatives Using Advanced Computational Techniques and Experimental Validation
Saba Ali, Aamir Aman, Kowit Hengphasatporn, Ryo Fujiki, Ryuhei Harada, Yasuteru Shigeta, Kuakarun Krusong, Kiattawee Choowongkomon, Warinthorn Chavasiri, Peter Wolschann, Panupong Mahalapbutr, Thanyada Rungrotmongkol
Computational Biology and Chemistry, 112 2024年10月[査読有り]
CommunicationMachine Learning-Based QSAR and LB-PaCS-MD Guided Design of SARS-CoV-2 Main Protease Inhibitors
Borwornlak Toopradab, Wanting Xie, Lian Duan, Kowit Hengphasatporn, Ryuhei Harada, Silpsiri Sinsulpsiri, Yasuteru Shigeta, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol
Bioorganic & Medicinal Chemistry Letters 110 2024年9月[査読有り]
Ribosome Tunnel Environment Drives the Formation of α-Helix During Co-Translational Folding
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 64 (16) 2024年8月[査読有り]
Structural Generation by Inverse Transformation Using Principal Component Analysis Enhances Conformational Sampling of Protein
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Bulletin of the Chemical Society of Japan 97 (8) 2024年8月[査読有り]
Alpha and Gamma Mangostins Inhibit Wild-type B SARS-CoV-2 More Effectively than the SARS-CoV-2 Variants and the Major Target is Unlikely a 3C-like Protease
Aphinya Suroengri, Van Cao, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanon, Kowit Hengphasatporn, Ryuhei Harada, Supakarn Chamni, Asada Leelahavanichkul, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supo Hannongbua, Warinthorn Chavasiri, Supaporn Wacharapluesadee, Eakachai Prompetchara, Siwaporn Boonyasuppayakorn
Heliyon 10 (11) 2024年6月[査読有り]
Prediction of the Binding Mechanism of a Selective DNA Methyltransferase 3A Inhibitor by Molecular Simulation
Genki Kudo, Takumi Hirao, Ryuhei Harada, Takatsugu Hirokawa, Yasuteru Shigeta, Ryunosuke Yoshino
Scientific Report 14 2024年6月[査読有り]
Development of Membrane Permeability Coefficient by Means of Novel Molecular Dynamics Methods
Ryuhei Harada, Yuki Mitsuta, Yasuteru Shigeta
YAKUGAKU ZASSHI 144 (5) 2024年5月[査読有り]
Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
The Journal of Physical Chemistry Letters 15 (21) 2024年5月[査読有り]
Pathological mutations promote proteolysis of mitochondrial tRNA-specific 2-thiouridylase 1 (MTU1) via mitochondrial caseinolytic peptidase (CLPP)
Raja Norazireen, Raja Ahmad, Long-teng Zhang, Rikuri Morita, Haruna Tani, Yong Wu, Takeshi Chujo, Akiko Ogawa, Ryuhei Harada, Yasuteru Shigeta, Kazuhito Tomizawa, Fan-Yan Wei
Nucleic Acids Research 52 (3) 2023年12月[査読有り]
Design of Electron-Donating Group Substituted 2-PAM Analogs as Antidotes for Organophosphate Insecticide Poisoning
Nalinee Kongkaew, Kowit Hengphasatporn, Yuwanda Injongkol, Pitchayathida Mee-udorn, Liyi Shi, Panupong Mahalapbutr, Phornphimon Maitarad, Ryuhei Harada, Yasuteru Shigeta, Thanyada Rungrotmongkol, Alisa S. Vangnai
RSC Advances 13 2023年11月[査読有り]
Latrunculin Resistance Mechanism of Non-Conventional Actin NAP1 Uncovered by Molecular Dynamics Simulations
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Cytoskeleton 81 2023年10月[査読有り]
A Structural Refinement Technique for Protein-RNA Complexes Using Combination of AI-based Modeling and Flexible Docking: A Study of Musashi-1 Protein
Nitchakan Darai, Kowit Hengphasatporn, Peter Wolschann, Michael T. Wolfinger, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
Bulletin of the Chemical Society of Japan 96 (7) 2023年7月[査読有り]
A Variety of Initial Velocities in Restarting Molecular Dynamics Simulations Promotes Protein Transitions
Yohei Munei, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters, 52 (5) 2023年6月[査読有り]
Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses
Yohei Munei, Kowit Hengphasatporn, Yuta Hori, Ryuhei Harada, Yasuteru Shigeta
Journal of Agricultural and Food Chemistry 71 (24) 2023年6月[査読有り]
Efficient Screening of Protein-Ligand Complexes in Lipid Bilayers Using LoCoMock Score
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Computer-Aided Molecular Design, 37 2023年3月[査読有り]
Free-energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Journal Chemical Information and Modeling 63 (1) 2023年1月[査読有り]
Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 62 (23) 2022年12月[査読有り]
Identifying Antibiotics based on Structural Differences in the Conserved Allostery from Mitochondrial Heme-copper Oxidases
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Nature Communications 13 2022年12月[査読有り]
Promising SARS-CoV-2 Main Protease Inhibitor Ligand-Binding Modes Evaluated Using LB-PaCS-MD/FMO
Kowit Hengphasatporn, Ryuhei Harada, Patcharin Wilasluck, Peerapon Deetanya, Edwin R Sukandar, Warinthorn Chavasiri, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol, Kittikhun Wangkanont, Yasuteru Shigeta
Scientific Report 12 (1) 2022年10月[査読有り]
Autism-Associated Mutation in Hevin Induces Endoplasmic Reticulum Stress Through Structural Instability
Takumi Taketomi, Takunori Yasuda, Rikuri Morita, Jaehyun Kim, Yasuteru Shigeta, Cagla Eroglu, Ryuhei Harada, Fuminori Tsuruta
Scientific Report 12 2022年7月[査読有り]
The Structural Validation by G-factor Regulates Boost Potentials Employed in Conformational Sampling of Proteins
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 62 (14) 2022年7月[査読有り]
The Role of ATP in Solubilizing RNA-binding Protein Fused in Sarcoma
Hayato Aida, Yasuteru Shigeta, Ryuhei Harada
Proteins: Structure, Function, and Bioinformatics 90 (8) 2022年7月[査読有り]
Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD
Hayato Aida, Yasuteru Shigeta, Ryuhei Harada
Materials 15 (4) 2022年2月[査読有り]
Integrate In Silico Studies on the Role of Nicotinamide Adenine Dinucleotide (NADH) Binding in Activating C-terminal Binding Protein 2 (CtBP2)
Tsukasa Aoyagi, Ryunosuke Yoshino, Yuki Mitsuta, Rikuri Morita, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 51 2022年1月[査読有り]
Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Molecular Biology 434 (2) 2022年1月[査読有り]
Phosphorylation on the Accessory Domain of Yeast Histone Chaperone yNap1 Exposes the Nuclear Export Sequence
Syo Ashida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Proteins: Structure, Function, and Bioinformatics 90 (2) 2022年1月[査読有り]
Residue Folding Degree - Relationship to Secondary Structure Categories and use as Collective Variable
Vladimir Sladek, Ryuhei Harada, Yasuteru Shigeta
International Journal of Molecular Sciences 22 (23) 2021年12月[査読有り]
Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations
Koki Yanagki, Yuki Mitsuta, Kenta Takaoka, Teruyuki Takahashi, Kowit Hengphasatporn, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 50 (12) 2021年12月[査読有り]
Structural Variations of Metallothionein with or without Zinc Ions Elucidated Using Molecular Dynamics Simulations
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
The Journal of Physical Chemistry B 125 (46) 2021年11月[査読有り]
A Post-Process to Estimate an Approximated Minimal Free Energy Path Based on Local Centroids
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Chemical Physics Letters 782 2021年8月[査読有り]
Independent Non-targeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Theory and Computation 17 2021年8月[査読有り]
In Silico Mutational Analyses Reveal Different Ligand-Binding Abilities of Double Pockets of Medaka Fish Taste Receptor Type 1 Essential for Efficient Taste Recognitions
Hayato Aida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Physical Chemistry Chemical Physics 23 (36) 2021年8月[査読有り]
Split Conformation of Chaetomium Thermophilum Hsp104 Disaggregase
Yosuke Inoue, Yuya Hanazono, Kentaro Noi, Akihiro Kawamoto, Masato Kimatsuka, Ryuhei Harada, Kazuki Takeda, Ryoichi Kita, Natsuki Iwamasa, Kyoka Shibata, Keiichi Noguchi, Yasuteru Shigeta, Keiichi Namba, Teru Ogura, Kunio Miki, Kyosuke Shinohara, Masafumi Yohda
Structure 29 2021年7月[査読有り]
pyProGA - A PyMOL Plugin for Protein Residue Network Analysis
Vladimir Sladek, Yuta Yamamoto, Ryuhei Harada, Mitsuo Shoji, Yasuteru Shigeta
PLoS ONE 16 (7) 2021年7月[査読有り]
Comprehensive Predictions of Secondary Structures for Comparative Analysis in Different Species
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Structural Biology 213 (2) 2021年4月[査読有り]
The Folding of Trp-cage is Regulated by Stochastic Flip of the Sidechain of Tryptophan
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters 50 (1) 2021年1月[査読有り]
Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Bulletin of the Chemical Society of Japan 94 (1) 2021年1月[査読有り]
Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD
Ryuhei Harada, Kota Yamaguchi, Yasuteru Shigeta
Journal of Chemical Theory and Computation 16 (10) 2020年10月[査読有り]
The Molecular Mechanism on the Actin-Binding Domain of the Alpha-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments
Rikuri Morita, Kentaro Nakano, Yasuteru Shigeta, Ryuhei Harada
The Journal of Physical Chemistry B 124 (39) 2020年10月[査読有り]
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis Based Parallel Cascade Selection Molecular Dynamics
Takanori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 60 (8) 2020年8月[査読有り]
The Dynamics of S-adenosyl-methionine and S-adenosyl-homo-cysteine in Mouse Dnmt1 is Driven from their Structural Flexibilities
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters 49 (7) 2020年7月[査読有り]
Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins
Hayato Aida, Yasuteru Shigeta, Ryuhei Harada
Chemistry Letters 49 (7) 2020年7月[査読有り]
Distribution of Counter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study
Teruyuki Takahashi, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 49 (4) 2020年4月[査読有り]
Protein Dynamics and the Folding Degree
Vladimir Sladek, Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 60 (3) 2020年3月[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (12) 2019年11月[査読有り]
Selection Rules for Outliers in Outlier Flooding Method Regulate its Conformational Sampling Efficiency
Ryuhei Harada, Vladimir Sladek, Yasuteru Shigeta
Journal of Chemical Information and Modeling 59 (9) 2019年9月[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-localized Prediction of Conformational Transitions in Protein Dynamics
Ryuhei Harada, Vladimir Sladek Yasuteru Shigeta
Journal of Chemical Theory and Computation 15 (9) 2019年9月[査読有り]
Parallel Cascade Selection Molecular Dynamics Simulation to Screen for Protein Complexes Generated by Rigid Docking
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Molecular Graphics and Modeling 92 2019年7月[査読有り]
Temperature-Pressure Shuffling Outlier Flooding Method Enhances the Conformational Sampling of Proteins
Ryuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, Yasuteru Shigeta
Journal of Computational Chemistry 40 (15) 2019年4月[査読有り]
Possible Configurations of Apo-form Taste Receptor Type 1 (T1r) Studied by Microsecond-Order Molecular Dynamics Simulation
Hayato Aida, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 48 (4) 2019年3月[査読有り]
Effects of Antifreezing Protein from Rhagium inquisitor Binding on Ice Growth: A Molecular Dynamics Study
Masato Kimatsuka, Ryuma Sato, Ryuhei Harada, Mitsuo Shoji, Yasuteru Shigeta
Chemistry Letters 48 (3) 2019年2月[査読有り]
Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 15 (1) 2019年1月[査読有り]
The Formation of Hydrophobic Core Regulates the Protein Folding of Villin Elucidated with Parallel Cascade Selection Molecular Dynamics
Ryuhei Harada, Hayato Aida, Yasuteru Shigeta
Chemistry Letters 47 (10) 2018年9月[査読有り]
Selection Rules on Initial Structures in Parallel Cascade Selection Molecular Dynamics Affect Conformational Sampling Efficiency
Ryuhei Harada, Yasuteru Shigeta
Journal of Molecular Graph and Modeling 85 2018年9月[査読有り]
Simple, yet Efficient Conformational Sampling Methods for Reproducing/Predicting Biologically Rare Events of Proteins
Ryuhei Harada
Bulletin of the Chemical Society of Japan 91 (9) 2018年9月[査読有り]
How does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?
Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 47 (9) 2018年8月[査読有り]
Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 58 (7) 2018年8月[査読有り]
How Low-Resolution Structural Data Predict the Conformational Changes of a Protein: A Study on Data-Driven Molecular Dynamics Simulations
Ryuhei Harada, Yasuteru Shigeta
Physical Chemistry Chemical Physics 20 (26) 2018年7月[査読有り]
Developments of Innovative Molecular Simulation Methods for Understanding the Biological Functions
Ryuhei Harada
Chemical Industry 69 (7) 2018年7月
Coulomb and CH–π Interactions in (6–4) Photolyase–DNA Complex Dominate DNA Binding and Repair Ability
Yuma Terai, Ryuma Sato, Takako Yumiba, Ryuhei Harada, Kohei Shimizu, Tatsuya Toga, Tomoko Ishikawa, Takashi Todo, Shigenori Iwai, Yasuteru Shigeta, Junpei Yamamoto
Nucleic Acid Research 46 (13) 2018年7月[査読有り]
On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 14 (6) 2018年6月[査読有り]
Programed Dynamical Ordering in Self-Organization Processes of a Nanocube: A Molecular Dynamics Study
Ryuhei Harada, Takako Mashiko, Masanori Tachikawa, Shuichi Hiraoka, Yasuteru Shigeta
Physical Chemistry Chemical Physics 20 (14) 2018年[査読有り]
The Binding Structure and Affinity of Photodamaged Duplex DNA with Members of the Photolyase/Cryptochrome Family: A Computational Study
Ryuma Sato, Ryuhei Harada, Yasuteru Shigeta
Biophysics and Physicobiology 15 2018年1月[査読有り]
An Assessment of Optimal Time Scale of Conformational Resampling for Parallel Cascade Selection Molecular Dynamics
Ryuhei Harada, Yasuteru Shigeta
Molecular Simulation 44 (3) 2018年[査読有り]
Temperature-shuffled Parallel Cascade Selection Molecular Dynamics Accelerates the Structural Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Computational Chemistry 38 (31) 2017年12月[査読有り]
Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Information and Modeling 57 (12) 2017年12月[査読有り]
Dynamic Specification of Initial Structures in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Efficiently Promotes Biologically Relevant Rare Events
Ryuhei Harada, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 90 (11) 2017年11月[査読有り]
Structural Dissimilarity Sampling with Dynamically Self-Guiding Selection
Ryuhei Harada, Yasuteru Shigeta
Journal of Computational Chemistry 38 (22) 2017年8月[査読有り]
Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Yuzuru Ujiie, Wataru Tanaka, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji, Takeshi Murakawa, Toyokazu Ishida, Yasuteru Shigeta, Hideyuki Hayashi
The Journal of Physical Chemistry B 121 (22) 2017年6月[査読有り]
How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 46 (6) 2017年6月[査読有り]
Identification of the Key Interactions in Structural Transition Pathway of FtsZ from Staphylococcus Aureus
Junso Fujita*, Ryuhei Harada*, Yoko Maeda, Yuki Saito, Eiichi Mizohata, Tsuyoshi Inoue, Yasuteru Shigeta, Hiroyoshi Matsumura (*Equally Contributed)
Journal of Structural Biology 198 (2) 2017年5月
Common Folding Processes of Mini-Proteins: Partial Formations of Secondary Structures Initiate the Immediate Protein Folding
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 38 (11) 2017年4月[査読有り]
Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins
Ryuhei Harada, Yasuteru Shigeta
Journal of Chemical Theory and Computation 13 (3) 2017年3月[査読有り]
Classical Cumulant Dynamics for Statistical Chemical Physics
Yasuteru Shigeta, Ryuhei Harada, Ryuma Sato, Hirotaka Kitoh-Nishioka, Thi Kieu My Bui, Akimasa Sato, Takaki Tokiwa, Akane Kyan, Yuki Ishii, Masato Kimatsuka, Sotaro Yamasaki, Megumi Kayanuma, Mitsuo Shoji
Molecular Simulation 43 (13-16) 2017年[査読有り]
Theoretical Analyses on a Flipping Mechanism of UV-induced DNA Damage
Ryuma Sato, Ryuhei Harada, Yasuteru Shigeta
Biophysics and Physicobiology 13 2016年11月[査読有り]
A Fast Convergent Simulated Annealing Algorithm for Protein-Folding: Simulated Annealing Outlier FLOODing (SA-OFLOOD) Method
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 89 (11) 2016年11月[査読有り]
Biomolecular Interactions Modulate Macromolecular Structure and Dynamics in Atomistic Model of a Bacterial Cytoplasm
Isseki Yu, Takaharu Mori, Tadashi Ando, Ryuhei Harada, Jaewoon Jung, Yuji Sugita, Michael Feig
eLife 5 2016年11月[査読有り]
Molecular Mechanisms of Substrate Specificities of Uridine-Cytidine Kinase
Wataru Tanaka, Mitsuo Shoji, Fumiaki Tomoike, Yuzuru Ujiie, Kyohei Hanaoka, Ryuhei Harada, Megumi Kayanuma, Katsumasa Kamiya, Toyokazu Ishida, Ryoji Masui, Seiki Kuramitsu, Yasuteru Shigeta
Biophysics and Physicobiology 13 2016年6月[査読有り]
TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Chemical Theory and Computation 12 (5) 2016年5月[査読有り]
Sparsity-Weighted Outlier FLOODing (OFLOOD) Method: Efficient Rare Event Sampling Method Using Sparsity of Distribution
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Journal of Computational Chemistry 37 (8) 2016年3月[査読有り]
Parallel Cascade Selection Molecular Dynamics for Efficient Conformational Sampling and Free Energy Calculation of Proteins
Akio Kitao, Ryuhei Harada, Yasutaka Nishihara, Duy Phuoc Tran
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2016 (ICCMSE-2016) 1790 2016年[査読有り]
Nontargeted Parallel Cascade Selection Molecular Dynamics for Enhancing the Conformational Sampling of Proteins
Ryuhei Harada, Akio Kitao
Journal of Chemical Theory and Computation 11 (11) 2015年11月[査読有り]
Automatic Detection of Hidden Dimensions to Obtain Appropriate Reaction Coordinates in the Outlier FLOODing (OFLOOD) Method
Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
Chemical Physics Letters 639 2015年10月[査読有り]
Efficient Conformational Sampling of Proteins Based on a Multi-dimensional TaBoo SeArch algorithm: An Application to Folding of Chignolin in Explicit Solvent
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Chemical Physics Letters 630 2015年6月[査読有り]
Complete Atomistic Model of a Bacterial Cytoplasm for Integrating Physics, Biochemistry, and Systems Biology
Michael Feig, Ryuhei Harada, Takaharu Mori, Isseki Yu, Koichi Takahashi, Yuji Sugita
Journal of Molecular Graphics and Modeling 58 2015年5月[査読有り]
Enhanced Conformational Sampling Method for Proteins Based on the TaBoo SeArch Algorithm: Application to the Folding of a Mini-Protein, Chignolin
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 36 (10) 2015年4月[査読有り]
Quantal Cumulant Dynamics for Real-Time Simulations of Quantum Many-Body Systems
Yasuteru Shigeta, Ryuhei Harada, Megumi Kayanuma, Mitsuo Shoji
International Journal of Quantum Chemistry 115 (5) 2015年3月[査読有り]
Protein Folding Pathways Extracted by OFLOOD: Outlier FLOODing Method
Ryuhei Harada, Tomotake Nakamura, Yu Takano, Yasuteru Shigeta
Journal of Computational Chemistry 36 (2) 2015年1月[査読有り]
Simple, yet Powerful Methodologies for Conformational Sampling of Proteins
Ryuhei Harada, Yu Takano, Takeshi Baba, Yasuteru Shigeta
Physical Chemistry Chemical Physics 17 (9) 2015年[査読有り]
Cascade-type Massive Parallel Simulation for Protein Conformation Transition Pathway Search
Yasutaka Nishihara, Ryuhei Harada, Akio Kitao
Proceedings of the Institute of Statistical Mathematics 62 (2) 2014年12月[査読有り]
On the Induced- Fit Mechanism of Substrate- Enzyme Binding Structures of Nylon- Oligomer Hydrolase
Takeshi Baba, Ryuhei Harada, Masayoshi Nakano, Yasuteru Shigeta
Journal of Computational Chemistry 35 (16) 2014年6月[査読有り]
Fluctuation Flooding Method (FFM) for Accelerating Conformational Transitions of Proteins
Ryuhei Harada, Yu Takano, Yasuteru Shigeta
The Journal of Chemical Physics 140 (12) 2014年3月[査読有り]
Conformational Transition Pathway and Free Energy Analyses of Proteins by Parallel Cascade Selection Molecular Dynamics (PaCS-MD)
Ryuhei Harada, Yasutaka Nishihara, Nobuhiko Wakai, Akio Kitao
International Conference of Computational Methods in Sciences and Engineering 2014 1618 2014年[査読有り]
Parallel Cascade Selection Molecular Dynamics (PaCS-MD) to Generate Conformational Transition Pathway
Ryuhei Harada, Akio Kitao
The Journal of Chemical Physics 139 (3) 2013年7月[査読有り]
Reduced Native State Stability in Crowded Cellular Environment due to Protein-Protein Interactions
Ryuhei Harada, Naoya Tochio, Takanori Kigawa, Yuji Sugita, Michael Feig
Journal of the American Chemical Society 135 (9) 2013年3月[査読有り]
Protein Crowding Affects Hydration Structure and Dynamics
Ryuhei Harada, Yuji Sugita, Michael Feig
Journal of the American Chemical Society 134 (10) 2012年3月[査読有り]
The Fast-Folding Mechanism of Villin Headpiece Subdomain Studied by Multiscale Distributed Computing
Ryuhei Harada, Akio Kitao
Journal of Chemical Theory and Computation 8 (1) 2012年1月[査読有り]
Exploring the Folding Free Energy Landscape of a Beta-Hairpin Miniprotein, Chignolin, Using Multiscale Free Energy Landscape Calculation Method
Ryuhei Harada, Akio Kitao
The Journal of Physical Chemistry B 115 (27) 2011年7月[査読有り]
Multi-Scale Free Energy Landscape Calculation Method by Combination of Coarse-Grained and All-Atom Models
Ryuhei Harada, Akio Kitao
Chemical Physics Letters 503 2011年2月[査読有り]
受賞
▼▲
2024年10月
MOLSIS-CCG GRANT
2024年6月
UBE学術振興財団援助金
2024年6月
UBE学術振興財団学術奨励賞
2024年4月
G-7奨学財団令和６年度研究開発助成事業定期公募（ＩＴ）
2024年4月
豊田理化学研究所豊田理研スカラー（Phase1）
2024年4月
島津科学技術振興財団研究開発助成
2024年4月
小柳財団研究開発助成
2024年1月
カシオ科学振興財団研究助成
2023年7月
Bulletin of the Chemical Society of Japan, Selected Paper（日本化学会欧文誌優秀論文）
2023年4月
豊田理化学研究所豊田理研スカラー
2023年3月
日立財団倉田奨励金
2022年11月
筑波大学幸多き人生 100 年時代を創る『知』活用プログラム
2022年11月
日本薬学会構造活性相関部会構造活性相関シンポジウム優秀発表賞（SAR Presentation Award）
2022年11月
住友財団基礎科学研究助成
2022年9月
日揮・実吉奨学会研究助成制度
2022年7月
三島海雲記念財団学術研究奨励金
2022年1月
American Chemical Society, Journal of Chemical Information and Modeling, Editorial Advisory Board
2021年4月
筑波大学若手教員特別奨励賞
2021年4月
科学技術分野の文部科学大臣表彰若手科学者賞
2020年10月
筑波大学若手教員奨励賞
2019年12月
分子シミュレーション学会学術賞
2019年3月
日本物理学会若手奨励賞
2019年2月
Royal Society of Chemistry Physical Chemistry Chemical Physics Hot Article Collection
2018年3月
日本化学会進歩賞
2017年9月
The 4th BIOPHYSICS Editors' Choice Award
2016年11月
Bulletin of the Chemical Society of Japan, Selected Paper（日本化学会欧文誌優秀論文）
2016年11月
日本生物物理学会年会若手招待講演賞
2015年4月
日本学術振興会特別研究員（PD）特別研究奨励費
2012年9月
日本生物物理学会年会若手招待講演証
2010年11月
分子シミュレーション討論会学生優秀発表賞
書籍等出版物
競争的資金等の研究課題
▼▲
Rubiscoを改良する構造的要因の決定
挑戦的研究（萌芽）[代表] 松村浩由 [分担] 原田隆平直接経費: 750千円間接経費: 225千円課題番号: 23K18033
研究期間: 2023年7月 - 2026年3月
タンパク質の複合体と相互作用を高精度に計測する計算技術の開発
[代表] 原田隆平直接経費: 1,000千円
研究期間: 2023年12月 - 2025年12月
分子間相互作用から疾患原因を推定する異常検知システムの構築
第3回 MOLSIS-CCG GRANT [代表] 原田隆平直接経費: 500千円
研究期間: 2024年10月 - 2025年9月
拡張サンプリング手法 (PaCS-MD, OFLOOD等) を用いた論理的創薬手法に関する研究
[代表] 原田隆平直接経費: 2,000千円間接経費: 600千円
研究期間: 2023年8月 - 2025年9月
In Silico Guided Therapeutic Antibody Design by Integrating Molecular Simulation and Deep Learning
令和6年度・JST次世代研究者挑戦的研究プログラム [代表] Wanda Destiarani [直接経費] 500千円 [受入教員] 原田隆平
研究期間: 2024年8月 - 2025年3月代表者: Wanda Destiarani
令和6年度学術センター（量子生命情報研究センター）形成支援事業
[分担] 原田隆平直接経費: 400千円
研究期間: 2024年8月 - 2025年3月代表者: 原田隆平
公益財団法人 UBE学術振興財団援助金
[代表] 原田隆平直接経費: 1,000千円
研究期間: 2024年6月 - 2025年3月
疾患原因につながる相互作用を特定する異常検知システムの開発
公益財団法人 G-7奨学財団令和６年度研究開発助成事業定期公募（ＩＴ）[代表] 原田隆平直接経費: 900千円間接経費: 100千円
研究期間: 2024年4月 - 2025年3月
分子凝集をトリガーとする酵素阻害の現象解明と新規創薬分野への展開
豊田理研スカラー（Phase1） [共同代表] 原田隆平直接経費: 1,000千円
研究期間: 2024年4月 - 2025年3月
病原菌においてヘム濃度を感知・調整するタンパク質ダイナミクスの解明
研究助成金 [代表] 原田隆平直接経費: 1,000千円
研究期間: 2024年4月 - 2025年3月
分子動力学計算に基づくノンコーディングRNAの立体構造予測
日本学術振興会特別研究員奨励費 (DC1) [代表] 保田拓範直接経費: 2,500千円課題番号: 22J20084 [受入研究者] 原田隆平
研究期間: 2022年4月 - 2025年3月
タンパク質と核酸の「揺らぎ」を考慮したフレキシブルドッキングに基づく複合体モデリング技術の開発
研究助成金 [代表] 原田隆平直接経費: 1,000千円
研究期間: 2024年1月 - 2024年12月
中分子環状ペプチドの生体膜透過プロセスを抽出・評価する計算技術の開発
基礎科学研究助成 [代表] 原田隆平直接経費: 1,300千円
研究期間: 2022年10月 - 2024年11月
生物学的相分離を予測・体系化する分子シミュレーション技術の開発と応用
研究助成制度 [代表] 原田隆平直接経費: 1,800千円間接経費: 200千円
研究期間: 2022年9月 - 2024年8月
令和5年度学術センター（量子生命情報研究センター）形成支援事業
[分担] 原田隆平直接経費: 1,000千円
研究期間: 2023年8月 - 2024年3月
細胞表面での分子動態解析のための多角的構造解析プラットフォームの構築
TIA連携プログラム [代表] 田中良和 [分担] 原田隆平直接経費: 700千円
研究期間: 2023年6月 - 2024年3月
日本曹達との共同研究（寄付金）
[代表] 原田隆平直接経費: 500千円
研究期間: 2023年4月 - 2024年3月
タンパク質の基質特異性発現メカニズムを解明する分子シミュレーション手法の開発：新規基質の合理的デザイン実現にむけて
豊田理研スカラー [代表] 原田隆平直接経費: 1,000千円
研究期間: 2023年4月 - 2024年3月
先端インシリコ創薬技術で実現する化合物のフレキシブルドッキングと結合ポケットのテーラーメイドデザイン
倉田奨励金 [代表] 原田隆平直接経費: 1,000千円
研究期間: 2023年3月 - 2024年3月
分子動力学計算と機械学習を援用してタンパク質の構造変化を予測する
基盤研究(C) [代表] 原田隆平直接経費: 3,200千円間接経費: 960千円課題番号: 21K06094
研究期間: 2021年4月 - 2024年3月
分子シミュレーションに基づくヒト由来味覚受容体の味物質認識メカニズムの解明
2022年度学術研究奨励金（自然科学部門/個人研究奨励金）[代表] 原田隆平直接経費: 1,000千円
研究期間: 2022年7月 - 2023年6月
感染爆発の原因となる標的分子の阻害剤発見を加速する革新的インシリコ技術の創出
幸多き人生 100 年時代を創る『知』活用プログラム [代表] 原田隆平直接経費: 500千円（辞退）
研究期間: 2022年11月 - 2023年3月
研究基盤支援プログラム（Cタイプ）
[代表] 原田隆平直接経費: 500千円
研究期間: 2020年7月 - 2021年3月
中分子環状ペプチドの膜透過性を評価する分子シミュレーション技術の創出
研究基盤支援プログラム（Aタイプ）[代表] 原田隆平直接経費: 1,000千円
研究期間: 2019年8月 - 2020年3月
研究基盤支援プログラム（Cタイプ）
[代表] 原田隆平直接経費: 500千円
研究期間: 2019年7月 - 2020年3月
Gタンパク質共役受容体におけるシグナル伝達機構の解明
若手研究(A) [代表] 原田隆平直接経費: 15,800千円間接経費: 4,740千円課題番号: 16H06164
研究期間: 2016年4月 - 2019年3月
分子動力学シミュレーションで探る細胞環境におけるタンパク質フォールディング機構
特別研究奨励費 [代表] 原田隆平直接経費: 3,400千円間接経費: 1,020千円課題番号: 15J03797
研究期間: 2015年4月 - 2018年3月
タンパク質構造揺らぎに基づく構造変化予測法の構築
若手研究(B) [代表] 原田隆平直接経費: 3,200千円間接経費: 960千円課題番号: 26840056
研究期間: 2014年4月 - 2016年3月

	氏名	堀優太
	Name	HORI Yuta
	所属
	所属研究科/学類	数理物質科学研究科/理工学群物理学類
	職名	助教
	研究テーマ	プロトン・電子・ヒドリド移動に関する理論的研究、酵素触媒反応の理論解析、星間有機分子の理論的研究
	関連リンク	TRIOS researchmap
	Email	horiccs.tsukuba.ac.jp

研究キーワード
理論化学
量子化学
計算化学
経歴
2019年4月
-
現在
筑波大学計算科学研究センター助教
2024年7月
-
2025年3月
産業技術総合研究所触媒化学融合研究センター招聘研究員
2018年4月
-
2019年3月
九州大学先導物質化学研究所特任助教
2017年4月
-
2018年3月
九州大学先導物質化学研究所学術研究員
論文
▼▲
A machine learning potential construction based on radial distribution function sampling
Natsuki Watanabe, Yuta Hori, Hiroki Sugisawa, Tomonori Ida, Mitsuo Shoji, Yasuteru Shigeta
Journal of Computational Chemistry 2024年9月[査読有り]
Development of an Fe^II Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition
Ji, Tianchi, Su, Shengqun, Wu, Shuqi, Hori, Yuta, Shigeta, Yasuteru, Huang, Yubo, Zheng, Wenwei, Xu, Wenhuang, Zhang, Xiaopeng, Kiyanagi, Ryoji, Munakata, Koji, Ohhara, Takashi, Nakanishi, Takumi, Sato, Osamu
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 63 (25) 2024年6月[査読有り]
Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons
Inukai, Munehiro, Sato, Haruki, Miyanishi, Koichiro, Negoro, Makoto, Kagawa, Akinori, Hori, Yuta, Shigeta, Yasuteru, Kurihara, Takuya, Nakamura, Koichi
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 146 (21) 2024年5月[査読有り]
Network Topology Diversification of Porous Organic Salts
Hiroi Sei, Kouki Oka, Yuta Hori, Yasuteru Shigeta, Norimitsu Tohnai
Chemical Science 15 2024年5月[査読有り]
Grinding-Induced Water Solubility Exhibited by Mechanochromic Luminescent Supramolecular Fibers
Liu, Qiming, Zhang, Tianyue, Ikemoto, Yuka, Shinozaki, Yudai, Watanabe, Go, Hori, Yuta, Shigeta, Yasuteru, Midorikawa, Takemi, Harano, Koji, Sagara, Yoshimitsu
SMALL Epub 2024年3月[査読有り]
Predicting and analyzing organic reaction pathways by combining machine learning and reaction network approaches
Ida, Tomonori, Kojima, Honoka, Hori, Yuta
CHEMICAL COMMUNICATIONS 59 (83) 2023年10月[査読有り]
Development of an Iron(II) Complex Exhibiting Thermal- and Photoinduced Double Proton-Transfer-Coupled Spin Transition in a Short Hydrogen Bond
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Atsushi Okazawa, Rintaro Shimada, Akira Sakamoto, Osamu Sato
Journal of the American Chemical Society 145 (35) 2023年8月[査読有り]
1T/1H-SnS₂ Sheets for Electrochemical CO₂ Reduction to Formate
Kawabe, Yusuke, Ito, Yoshikazu, Hori, Yuta, Kukunuri, Suresh, Shiokawa, Fumiya, Nishiuchi, Tomohiko, Jeong, Samuel, Katagiri, Kosuke, Xi, Zeyu, Li, Zhikai, Shigeta, Yasuteru, Takahashi, Yasufumi
ACS nano 17 (12) 2023年6月[査読有り]
Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses
Munei, Yohei, Hengphasatporn, Kowi, Hori, Yuta, Harada, Ryuhei, Shigeta, Yasuteru
Journal of agricultural and food chemistry 71 (24) 2023年6月[査読有り]
Enantioselective Amino Acid interactions in Solution
Watanabe, Natsuki, Shoji, Mitsuo, Miyagawa, Koichi, Hori, Yuta, Boero, Mauro, Umemura, Masayuki, Shigeta, Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (21) 2023年5月[査読有り]
Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory
Watanabe, Natsuki, Hori, Yuta, Shoji, Mitsuo, Boero, Mauro, Shigeta, Yasuteru
CHIRALITY 35 (9) 2023年4月[査読有り]
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement
Nakanishi, Takumi, Hori, Yuta, Shigeta, Yasuteru, Sato, Hiroyasu, Wu, Shuqi, Kiyanagi, Ryoji, Munakata, Koji, Ohhara, Takashi, Osamu, Sato
Physical Chemistry Chemical Physics 25 (17) 2023年4月[査読有り]
Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole-Quinone Conjunction
Shinya, Sugiura, Takashi, Kubo, Yohei, Haketa, Yuta, Hori, Yasuteru, Shigeta, Hayato, Sakai, Taku, Hasobe, Hiromitsu, Maeda
Journal of the American Chemical Society 145 (14) 2023年3月[査読有り]
Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory
Hori, Yuta, Sato, Ayaka, Yasuteru, Shigeta
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価
宗井, 陽平, 堀, 優太, Kowit, Hengphasatporn, 原田, 隆平, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究
渡辺, 七都稀, 堀, 優太, 庄司, 光男, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
New insights into the oxidation process from neutron and X-ray crystal structures of an O₂-sensitive [NiFe]-hydrogenase
Takeshi Hiromoto, Koji Nishikawa, Seiya Inoue, Hideaki Ogata, Yuta Hori, Katsuhiro Kusaka, Yu Hirano, Kazuo Kurihara, Yasuteru Shigeta, Taro Tamada, Yoshiki Higuchi
Chemical Science 14 2023年[査読有り]
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur Proteins Investigated by the Density Functional Theory Approach
Sato, Ayaka, Hori, Yuta, Yasuteru, Shigeta
Inorganic Chemistry 62 (5) 2023年1月[査読有り]
Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses
Mitsuo, Shoji, Natsuki, Watanabe, Hori, Yuta, Kenji, Furuya, Masayuki, Umemura, Mauro, Boero, Yasuteru, Shigeta
ASTROBIOLOGY 22 (9) 2022年9月[査読有り]
Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space
Hori, Yuta, Nakamura, Honami, Sakawa, Takahide, Natsuki, Watanabe, Kayanuma, Megumi, Mitsuo, Shoji, Masayuki, Umemura, Yasuteru, Shigeta
ASTROBIOLOGY 22 (11) 2022年9月[査読有り]
Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate
Dekura, Shun, Sunairi, Yoshiya, Okamoto, Kei, Takeiri, Fumitaka, Kobayashi, Genki, Hori, Yuta, Shigeta, Yasuteru, Mori, Hatsumi
Solid State Ionics 372 2021年12月[査読有り]
Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics
Hori, Yuta, Dekura, Shun, Sunairi, Yoshiya, Ida, Tomonori, Mizuno, Motohiro, Mori, Hatsumi, Shigeta, Yasuteru
The Journal of Physical Chemistry Letters 12 (22) 2021年6月[査読有り]
プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明
Hori, Yuta, Suetake, Toshiya, Ida, Tomonori, Mizuno, Motohiro, Shigeta, Yasuteru
The Journal of Computer Chemistry, Japan 19 (4) 2021年2月[査読有り]
Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations
Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro
Chemistry Letters 50 (1) 2020年10月[査読有り]
Three-step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex
Nakanishi, Takumi, Hori, Yuta, Wu, Shuqi, Sato, Hiroyasu, Okazawa, Atsushi, Kojima, Norimichi, Horie, Yusuke, Okajima, Hajime, Sakamoto, Akira, Shiota, Yoshihito, Yoshizawa, Kazunari, Osamu, Sato
Angewandte Chemie International Edition 59 (35) 2020年6月[査読有り]
Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics
Hori, Yuta, Suetake, Toshiya, Shiota, Yoshihito, Yoshizawa, Kazunari, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro
ACS Applied Polymer Materials 2 (4) 2020年2月[査読有り]
Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach
Ida, Tomonori, Nishida, Manami, Hori, Yuta
The Journal of Physical Chemistry A 123 (44) 2019年10月[査読有り]
Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex.
Takumi Nakanishi, Yuta Hori, Hiroyasu Sato, Shu-Qi Wu, Atsushi Okazawa, Norimichi Kojima, Takashi Yamamoto, Yasuaki Einaga, Shinya Hayami, Yusuke Horie, Hajime Okajima, Akira Sakamoto, Yoshihito Shiota, Kazunari Yoshizawa, Osamu Sato
Journal of the American Chemical Society 141 (36) 2019年9月[査読有り]
Mechanistic Insights into Methane Oxidation by Molecular Oxygen under Photoirradiation: Controlled Radical Chain Reactions
Hori, Yuta, Abe, Tsukasa, Shiota, Yoshihito, Yoshizawa, Kazunari
Bulletin of the Chemical Society of Japan 92 (11) 2019年8月[査読有り]
Role of Amino-Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO
Miyanishi, Mayuko, Abe, Tsukasa, Hori, Yuta, Shiota, Yoshihito, Yoshizawa, Kazunari
Inorganic Chemistry 58 (18) 2019年8月[査読有り]
Dual Catalytic Cycle of H₂ and H₂O Oxidations by A Half-Sandwich Iridium Complex: A Theoretical Study
Ikeda, Kei, Hori, Yuta, Mahyuddin, Muhammad Haris, Shiota, Yoshihito, Staykov, Aleksandar, Matsumoto, Takahiro, Yoshizawa, Kazunari, Ogo, Seiji
Inorganic Chemistry 58 (11) 2019年5月[査読有り]
Local structures and electronic properties of In atoms in In-doped ZnO
Hori, Yuta, Shiota, Yoshihito, Ida, Tomonori, Yoshizawa, Kazunari, Mizuno, Motohiro
Thin Solid Films 685 (1) 2019年5月[査読有り]
Cupric-superoxide complex that induces a catalytic aldol reaction-type C–C bond formation
Abe, T, Hori, Y, Shiota, Y, Ohta, T, Morimoto, Y, Sugimoto, H, Ogura, T, Yoshizawa, K, Itoh, S
Communications Chemistry 2 (1) 2019年2月[査読有り]
Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand
K, Hashimoto, T, Koide, T, Okawara, H, Shimakoshi, Y, Hori, Y, Shiota, K, Yoshizawa, Y., Hisaeda
Dalton Transactions 48 (3) 2019年1月[査読有り]
Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity
Yogesh Kumar Maurya, Katsuya Noda, Kazuhisa Yamasumi, Shigeki Mori, Tomoki Uchiyama, Kazutaka Kamitani, Tomoyasu Hirai, Kakeru Ninomiya, Maiko Nishibori, Yuta Hori, Yoshihito Shiota, Kazunari Yoshizawa, Masatoshi Ishida, Hiroyuki Furuta
Journal of the American Chemical Society 140 (22) 2018年6月[査読有り]
Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation
Yuta Hori, Yoshihito Shiota, Tomokazu Tsuji, Masahito Kodera, Kazunari Yoshizawa
Inorganic Chemistry 57 (1) 2018年1月[査読有り]
Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Molecular Pairs
Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics 2018年1月[査読有り]
Local structure and hydrogen bond characteristics of imidazole molecules for proton conduction in acid and base proton-conducting composite materials
Yuta Hori, Takuma Chikai, Tomonori Ida, Motohiro Mizuno
Physical Chemistry Chemical Physics 20 (15) 2018年[査読有り]
A novel approach to Bohmian mechanics using an uncompressed particle method
Sugisawa, Hiroki, Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro
Physica E: Low-Dimensional Systems and Nanostructures 104 2018年1月[査読有り]
Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer
Yuta Hori, Tomonori Ida, Motohiro Mizuno
Physical Chemistry Chemical Physics 19 (25) 2017年7月[査読有り]
Optimization of the spin-component-scaled factor for electron propagator method
Fang-Han Lim, Manami Nishida, Yuta Hori, Tomonori Ida, Motohiro Mizuno
CHEMICAL PHYSICS LETTERS 678 2017年6月[査読有り]
Complete spin contamination-free MP2 method
Manami Nishida, Fang-Han Lim, Yuta Hori, Tomonori Ida, Motohiro Mizuno
CHEMICAL PHYSICS LETTERS 669 2017年2月[査読有り]
Simulation of molecular Auger spectra using a two-electron Dyson propagator
Yuta Hori, Manami Nishida, Fang-Han Lim, Tomonori Ida, Motohiro Mizuno
Journal of Electron Spectroscopy and Related Phenomena 207 2016年2月[査読有り]
A comparative theoretical study of the hydride transfer mechanisms during LiAlH4 and LiBH4 reductions
Yuta Hori, Tomonori Ida, Motohiro Mizuno
COMPUTATIONAL AND THEORETICAL CHEMISTRY 1076 2016年1月[査読有り]
受賞
▼▲
2024年7月
筑波大学第4期TRiSTAR・フェロー認定
2024年5月
理論化学会第5回理論化学会奨励賞理論化学計算によるプロトン移動解析と材料設計への展開
2022年5月
2nd International Symposium “Hydrogenomics” Best Poster Award 2022
2020年12月
量子生命科学会量子生命科学会第二回大会優秀発表賞
2017年3月
金沢大学金沢大学大学院自然科学研究科長賞
2012年3月
金沢大学金沢大学理工学域長賞
書籍等出版物
Hydrogenomics: The Science of Fully Utilizing Hydrogen
Hori, Yuta, Nishikawa, Koji, Shigeta, Yasuteru, Higuchi, Yoshiki (範囲:Biological Enzymes and Hydrogenases)
Direct Hydroxylation of Methane: Interplay Between Theory and Experiment
Hori, Yuta, Abe, Tsukasa (担当:分担執筆, 範囲:Theoretical Approach to Homogeneous Catalyst of Methane Hydroxylation: Collaboration with Computation and Experiment)
高機能性金属錯体が拓く触媒科学:革新的分子変換反応の創出をめざして
堀, 優太, 塩田, 淑仁, 吉澤, 一成 (担当:分担執筆, 範囲:計算化学が先導する酵素触媒反応の設計)
競争的資金等の研究課題
▼▲
気相・固相の反応素過程に基づくアミノ酸ホモキラリティー生成機構の解明
若手研究
研究期間: 2024年4月 - 2027年3月代表者: 堀優太
理論先導型次世代クリーンエネルギーシステムの構築
世界で活躍できる研究者戦略育成事業大学×国研×企業連携によるトップランナー育成プログラム
研究期間: 2024年9月 - 2026年3月代表者: 堀優太
メタン酸化触媒の設計に向けた量子化学とデータ駆動型触媒インフォマティクス
覚醒プロジェクト
研究期間: 2024年7月 - 2025年3月代表者: 堀優太
有機柔粘性結晶のナノサイズ化による分子ダイナミクスの制御と機能探索
2024年度TIA連携プログラム探索推進事業「かけはし」
研究期間: 2024年7月 - 2025年3月代表者: 堀優太
合成化学と理論計算の融合を起爆剤とする精密設計タンパク質工学の開拓
豊田理研スカラー共同研究 (Phase1)
研究期間: 2024年4月 - 2025年3月代表者: 堀優太
無水プロトン伝導物質の伝導機構の理解に基づく物質設計
クロスオーバー共同研究
研究期間: 2024年4月 - 2025年3月代表者: 堀優太
電子共役プロトン移動反応のための電子状態解析
基盤共同研究課題
研究期間: 2024年4月 - 2025年3月代表者: 堀優太
理論化学による無水水素イオン伝導プロセス機構の解明および材料開発への理論提案
豊田理研スカラー
研究期間: 2023年4月 - 2024年3月代表者: 堀優太
星間空間におけるアミノ酸ホモキラリティー生成過程の量子化学的探求
学術変革領域研究(A)
研究期間: 2021年4月 - 2023年3月代表者: 堀優太
水素活性と輸送に立脚した生体内ハイドロジェノミクスの理論展開
新学術領域研究（公募研究）
研究期間: 2021年4月 - 2023年3月代表者: 堀優太
無水プロトン伝導材料設計に向けた計算化学による機能解析
第36回マツダ研究助成
研究期間: 2021年4月 - 2023年3月代表者: 堀優太
プロトン移動を伴う機能性材料開発のための電子状態解析
基盤共同研究
研究期間: 2021年4月 - 2022年3月代表者: 堀優太
理論計算に基づく酸塩基複合体中のプロトン伝導機構の解明
若手研究
研究期間: 2019年4月 - 2022年3月代表者: 堀優太
プロトン移動共役型スピン転移反応の理論的解析
基盤共同研究課題
研究期間: 2020年4月 - 2021年3月代表者: 堀優太
理論的解析を軸とした新規プロトン移動型スピン制御材料の開発
融合創発研究
研究期間: 2018年4月 - 2019年3月代表者: 堀優太
プロトン共役電子移動反応における理論的解析手法の開発
研究活動スタート支援
研究期間: 2017年8月 - 2019年3月代表者: 堀優太

	氏名
	Name	Kowit Hengphasatporn
	所属
	所属研究科/学類
	職名	助教
	研究テーマ
	関連リンク
	Email	kowithccs.tsukuba.ac.jp

研究キーワード
▼▲
Bioinformatics
Structure-based virtual screening
MD simulation
Fragment molecular orbital method
Molecular modeling
Cheminformatics
経歴
2022年4月
-
現在
筑波大学計算科学研究センター
2019年9月
-
2022年3月
筑波大学計算科学研究センター
論文
▼▲
Why is Dimeric 3D Domain Swapping in Antibody Light Chains Missing from the Solution? Atomistic Insights Mechanisms
Lian Duan, Kowit Hengphasatporn, Takahiro Sakai, Ryo Fujiki, Norio Yoshida, Shun Hirota, Yasuteru Shigeta
The Journal of Physical Chemistry B 2024年9月[査読有り]
Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors
Borwornlak Toopradab, Wanting Xie, Lian Duan, Kowit Hengphasatporn, Ryuhei Harada, Silpsiri Sinsulpsiri, Yasuteru Shigeta, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol
Bioorganic & Medicinal Chemistry Letters 2024年6月[査読有り]
Alpha and gamma mangostins inhibit wild-type B SARS-CoV-2 more effectively than the SARS-CoV-2 variants and the major target is unlikely the 3C-like protease
Aphinya Suroengrit, Van Cao, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Ryuhei Harada, Supakarn Chamni, Asada Leelahavanichkul, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supot Hannongbua, Warinthorn Chavasiri, Supaporn Wacharapluesadee, Eakachai Prompetchara, Siwaporn Boonyasuppayakorn
Heliyon 2024年6月[査読有り]
Evaluating Solubility, Stability, and Inclusion Complexation of Oxyresveratrol with Various β-cyclodextrin Derivatives Using Advanced Computational Techniques and Experimental Validation
Saba Ali, Aamir Aman, Kowit Hengphasatporn, Lipika Oopkaew, Bunyaporn Todee, Ryo Fujiki, Ryuhei Harada, Yasuteru Shigeta, Kuakarun Krusong, Kiattawee Choowongkomon, Warinthorn Chavasiri, Peter Wolschann, Panupong Mahalapbutr, Thanyada Rungrotmongkol
Computational Biology and Chemistry 2024年6月[査読有り]
Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
The Journal of Physical Chemistry Letters 2024年5月[査読有り]
Unlocking E‐arylidene Steroid Derivatives as Promising α‐Glucosidase Inhibitors
Ade Danova, Kovit Pattanapanyasat, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Elvira Hermawati, Warinthorn Chavasiri
ChemistrySelect 2024年3月[査読有り]
FMO-guided design of darunavir analogs as HIV-1 protease inhibitors.
Hathaichanok Chuntakaruk, Kowit Hengphasatporn, Yasuteru Shigeta, Chanat Aonbangkhen, Vannajan Sanghiran Lee, Tanatorn Khotavivattana, Thanyada Rungrotmongkol, Supot Hannongbua
Scientific reports 14 (1) 2024年2月[査読有り]
Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery
Hathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, Fahsai Nakarin, Tanatorn Khotavivattana, Chanat Aonbangkhen, Yasuteru Shigeta, Kowit Hengphasatporn, Sarana Nutanong, Thanyada Rungrotmongkol, Supot Hannongbua
Journal of Computational Chemistry 2024年1月[査読有り]
Integrated In-Silico Drug Modeling for Viral Proteins
Kowit Hengphasatporn, Yasuteru Shigeta
2024年
Synthesis and biological evaluation of 2'-hydroxychalcone derivatives as AMPK activators.
Duy Vu Nguyen, Chatchai Muanprasat, Suchada Kaewin, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Bioorganic chemistry 143 2023年12月[査読有り]
The 8-bromobaicalein alleviated chikungunya-induced musculoskeletal inflammation and reduced the viral load in healthy adult mice
Van Cao, Naphat Loeanurit, Kowit Hengphasatporn, Rita Hairani, Noppadol Wacharachaisurapol, Nantaporn Prompila, Supeecha Wittayalertpanya, Yasuteru Shigeta, Tanatorn Khotavivattana, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Emerging Microbes & Infections 2023年12月[査読有り]
Structural and thermodynamic insights into antibody light chain tetramer formation through 3D domain swapping.
Takahiro Sakai, Tsuyoshi Mashima, Naoya Kobayashi, Hideaki Ogata, Lian Duan, Ryo Fujiki, Kowit Hengphasatporn, Taizo Uda, Yasuteru Shigeta, Emi Hifumi, Shun Hirota
Nature communications 14 (1) 2023年12月[査読有り]
A sulfonamide chalcone inhibited dengue virus with a potential target at the SAM-binding site of viral methyltransferase.
Van Cao, I Putu Sukanadi, Naphat Loeanurit, Aphinya Suroengrit, Wattamon Paunrat, Vipanee Vibulakhaopan, Kowit Hengphasatporn, Yasuteru Shigeta, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Antiviral research 220 2023年12月[査読有り]
Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning
Nalinee Kongkaew, Kowit Hengphasatporn, Yuwanda Injongkol, Pitchayathida Mee-udorn, Liyi Shi, Panupong Mahalapbutr, Phornphimon Maitarad, Ryuhei Harada, Yasuteru Shigeta, Thanyada Rungrotmongkol, Alisa S. Vangnai
RSC Advances 13 (46) 2023年11月[査読有り]
Structure-yeast α-glucosidase inhibitory activity relationship of 9-O-berberrubine carboxylates.
Duy Vu Nguyen, Kowit Hengphasatporn, Ade Danova, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Ryo Fujiki, Yasuteru Shigeta, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Scientific reports 13 (1) 2023年11月[査読有り]
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches
Piyatida Pojtanadithee, Kowit Hengphasatporn, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, I. Putu Sukanadi, Warinthorn Chavasiri, Peter Wolschann, Thierry Langer, Yasuteru Shigeta, Phornphimon Maitarad, Kamonpan Sanachai, Thanyada Rungrotmongkol
Journal of Chemical Information and Modeling 2023年8月[査読有り]
A Structural Refinement Technique for Protein-RNA Complexes Based on a Combination of AI-based Modeling and Flexible Docking: A Study of Musashi-1 Protein
Nitchakan Darai, Kowit Hengphasatporn, Peter Wolschann, Michael T. Wolfinger, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
Bulletin of the Chemical Society of Japan 96 (7) 2023年7月[査読有り]
Designing Potent α-Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives
Thi-Hong-Truc Phan, Kowit Hengphasatporn, Yasuteru Shigeta, Wanting Xie, Phornphimon Maitarad, Thanyada Rungrotmongkol, Warinthorn Chavasiri
ACS Omega 8 (29) 2023年7月[査読有り]
Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses
Yohei Munei, Kowit Hengphasatporn, Yuta Hori, Ryuhei Harada, Yasuteru Shigeta
Journal of Agricultural and Food Chemistry 71 (24) 2023年6月[査読有り]
Sulfonylated Indeno[1,2-c]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors
Kowit Hengphasatporn, Thitinan Aiebchun, Panupong Mahalapbutr, Atima Auepattanapong, Onnicha Khaikate, Kiattawee Choowongkomon, Chutima Kuhakarn, Jatuporn Meesin, Yasuteru Shigeta, Thanyada Rungrotmongkol
ACS Omega 2023年6月[査読有り]
In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease
Kanpong Boonthaworn, Kowit Hengphasatporn, Yasuteru Shigeta, Warinthorn Chavasiri, Thanyada Rungrotmongkol, Puey Ounjai
PeerJ 11 2023年4月[査読有り]
The 8-bromobaicalein inhibited the replication of dengue, and Zika viruses and targeted the dengue polymerase
Siwaporn Boonyasuppayakorn, Thanaphon Saelee, Thao Nguyen Thanh Huynh, Rita Hairani, Kowit Hengphasatporn, Naphat Loeanurit, Van Cao, Vipanee Vibulakhaophan, Panattida Siripitakpong, Parveen Kaur, Justin Jang Hann Chu, Chairat Tunghirun, Opas Choksupmanee, Sarin Chimnaronk, Yasuteru Shigeta, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Scientific Reports 13 (1) 2023年4月[査読有り]
4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価
宗井, 陽平, 堀, 優太, Kowit, Hengphasatporn, 原田, 隆平, 重田, 育照
The Journal of Computer Chemistry, Japan 21 (4) 2023年3月[査読有り]
X-ray crystallographic and mutational analysis of the NylC precursor: catalytic mechanism of autocleavage and substrate hydrolysis of nylon hydrolase
Seiji Negoro, Naoki Shibata, Dai ichiro Kato, Yusuke Tanaka, Kengo Yasuhira, Keisuke Nagai, Shohei Oshima, Yoko Furuno, Risa Yokoyama, Kaito Miyazaki, Masahiro Takeo, Kowit Hengphasatporn, Yasuteru Shigeta, Young Ho Lee, Yoshiki Higuchi
FEBS Journal 2023年2月[査読有り]
N-Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents
Nan Yadanar Lin Pyae, Arnatchai Maiuthed, Wongsakorn Phongsopitanun, Bongkot Ouengwanarat, Warongrit Sukma, Nitipol Srimongkolpithak, Jutharat Pengon, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Zin Zin Ei, Preedakorn Chunhacha, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supakarn Chamni
Molecules 28 (3) 2023年2月[査読有り]
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System
Naphat Loeanurit, Truong Lam Tuong, Van Kieu Nguyen, Vipanee Vibulakhaophan, Kowit Hengphasatporn, Yasuteru Shigeta, Si Xian Ho, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Molecules 28 (3) 2023年2月[査読有り]
Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
Kowit Hengphasatporn, Ryuhei Harada, Patcharin Wilasluck, Peerapon Deetanya, Edwin R. Sukandar, Warinthorn Chavasiri, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol, Kittikhun Wangkanont, Yasuteru Shigeta
Scientific Reports 12 (1) 2022年12月[査読有り]
Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity
Apinya Patigo, Kowit Hengphasatporn, Van Cao, Wattamon Paunrat, Natthanan Vijara, Thamonwan Chokmahasarn, Phornphimon Maitarad, Thanyada Rungrotmongkol, Yasuteru Shigeta, Siwaporn Boonyasuppayakorn, Tanatorn Khotavivattana
Scientific Reports 12 (1) 2022年12月[査読有り]
Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases
Kamonpan Sanachai, Panupong Mahalapbutr, Kowit Hengphasatporn, Yasuteru Shigeta, Supaphorn Seetaha, Lueacha Tabtimmai, Thierry Langer, Peter Wolschann, Tanakorn Kittikool, Sirilata Yotphan, Kiattawee Choowongkomon, Thanyada Rungrotmongkol
ACS Omega 7 (37) 2022年9月[査読有り]
Supramolecular polymerization of thiobarbituric acid naphthalene dye
Takumi Aizawa, Maika Kawaura, Takashi Kajitani, Kowit Hengphasatporn, Yasuteru Shigeta, Shiki Yagai
Chemical Communications 58 (67) 2022年7月[査読有り]
Semi-Synthesis of N-Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities
Rattanaporn Wansri, Aye Chan Khine Lin, Jutharat Pengon, Sumalee Kamchonwongpaisan, Nitipol Srimongkolpithak, Roonglawan Rattanajak, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Jatupol Liangsakul, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Taksina Chuanasa, Wanchai De-Eknamkul, Supot Hannongbua, Thanyada Rungrotmongkol, Supakarn Chamni
Molecules 27 (9) 2022年5月[査読有り]
Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease
Kowit Hengphasatporn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Warinthorn Chavasiri, Peerapat Visitchanakun, Asada Leelahavanichkul, Wattamon Paunrat, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol, Supot Hannongbua, Yasuteru Shigeta
Journal of Chemical Information and Modeling 62 (6) 2022年3月[査読有り]
Investigation of Computational Methods for Membrane Permeability of Middle-Sized Molecules
T. TAKAHASHI, K. HENGPHASATPORN, R. HARADA, Y. SHIGETA
Journal of Computer Chemistry, Japan 21 (4) 2022年[査読有り]
Solvophobicity-directed assembly of microporous molecular crystals
Hiroshi Yamagishi, Monika Tsunoda, Kohei Iwai, Kowit Hengphasatporn, Yasuteru Shigeta, Hiroyasu Sato, Yohei Yamamoto
Communications Chemistry 4 (1) 2021年12月[査読有り]
Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations
Koki Yanagi, Yuki Mitsuta, Kenta Takaoka, Teruyuki Takahashi, Kowit Hengphasatporn, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 50 (12) 2021年12月[査読有り]
Alkyne-tagged apigenin, a chemical tool to navigate potential targets of flavonoid anti-dengue leads
Kowit Hengphasatporn, Benyapa Kaewmalai, Somruedee Jansongsaeng, Vishnu Nayak Badavath, Thanaphon Saelee, Thamonwan Chokmahasarn, Tanatorn Khotavivattana, Yasuteru Shigeta, Thanyada Rungrotmongkol, Siwaporn Boonyasuppayakorn
Molecules 26 (22) 2021年11月[査読有り]
A practical prediction of LogPo/wthrough semiempirical electronic structure calculations with dielectric continuum model
Teruyuki Takahashi, Toru Matsui, Kowit Hengphasatporn, Yasuteru Shigeta
Bulletin of the Chemical Society of Japan 94 (7) 2021年7月[査読有り]
Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification
Peerapon Deetanya, Kowit Hengphasatporn, Patcharin Wilasluck, Yasuteru Shigeta, Thanyada Rungrotmongkol, Kittikhun Wangkanont
Computational and Structural Biotechnology Journal 19 2021年1月[査読有り]
Agonist and antagonist-diverted twisting motions of a single TRPV1 channel
Shoko Fujimura, Kazuhiro Mio, Masahiro Kuramochi, Hiroshi Sekiguchi, Keigo Ikezaki, Muneyo Mio, Kowit Hengphasatporn, Yasuteru Shigeta, Tai Kubo, Yuji C. Sasaki
Journal of Physical Chemistry B 124 (51) 2020年12月[査読有り]
Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity
Siwaporn Boonyasuppayakorn, Thanaphon Saelee, Peerapat Visitchanakun, Asada Leelahavanichkul, Kowit Hengphasatporn, Yasuteru Shigeta, Thao Nguyen Thanh Huynh, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Molecules 25 (18) 2020年9月[査読有り]
Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms
Bodee Nutho, Panupong Mahalapbutr, Kowit Hengphasatporn, Nawanwat Chainuwong Pattaranggoon, Nattapon Simanon, Yasuteru Shigeta, Supot Hannongbua, Thanyada Rungrotmongkol
Biochemistry 59 (18) 2020年5月[査読有り]
Target identification using homopharma and network-based methods for predicting compounds against dengue virus-infected cells
Kowit Hengphasatporn, Kitiporn Plaimas, Apichat Suratanee, Peemapat Wongsriphisant, Jinn Moon Yang, Yasuteru Shigeta, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol
Molecules 25 (8) 2020年4月[査読有り]
Multiple virtual screening strategies for the discovery of novel compounds active against dengue virus: A hit identification study
Kowit Hengphasatporn, Arthur Garon, Peter Wolschann, Thierry Langer, Shigeta Yasuteru, Thao N.T. Huynh, Warinthorn Chavasiri, Thanaphon Saelee, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol
Scientia Pharmaceutica 88 (1) 2020年3月[査読有り]
Estimation of acid dissociation constants (PKA) of N-containing heterocycles in DMSO and transferability of Gibbs free energy in different solvent conditions
Kowit Hengphasatporn, Toru Matsui, Yasuteru Shigeta
Chemistry Letters 49 (3) 2020年[査読有り]
Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study
Kowit Hengphasatporn, Nawee Kungwan, Thanyada Rungrotmongkol
Journal of Molecular Liquids 274 2019年1月[査読有り]
Cardol triene inhibits dengue infectivity by targeting kl loops and preventing envelope fusion
Parichat Kanyaboon, Thanaphon Saelee, Aphinya Suroengrit, Kowit Hengphasatporn, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Scientific Reports 8 (1) 2018年12月[査読有り]
A novel flavanone derivative inhibits dengue virus fusion and infectivity
Pimsiri Srivarangkul, Wanchalerm Yuttithamnon, Aphinya Suroengrit, Saran Pankaew, Kowit Hengphasatporn, Thanyada Rungrotmongkol, Preecha Phuwapriasirisan, Kiat Ruxrungtham, Siwaporn Boonyasuppayakorn
Antiviral Research 151 2018年3月[査読有り]
受賞
書籍等出版物
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
(担当:共著)
競争的資金等の研究課題
癌細胞の代謝リプログラミング依存的な糖鎖修飾と癌微小環境応答の解明
科学研究費助成事業
研究期間: 2024年4月 - 2028年3月代表者: 川西邦夫, 久野敦, HENGPHASATPORN Kowit
FMO/ML-Guided Drug Design: Accelerating Novel Inhibitor Development and Drug Discovery
科学研究費助成事業
研究期間: 2024年4月 - 2027年3月代表者: HENGPHASATPORN Kowit
Gタンパク質の超硫黄化による新奇シグナル制御とその生理的意義の解明
科学研究費助成事業
研究期間: 2021年9月 - 2026年3月代表者: 西田基宏, 西村明幸, HENGPHASATPORN Kowit

	氏名	岡澤一樹
	Name	OKAZAWA Kazuki
	所属
	所属研究科/学類
	職名	助教
	研究テーマ	π共役分子の電子輸送に関する理論研究、自己集合系に関する理論研究
	関連リンク	Trios researchmap
	Email	okazawaccs.tsukuba.ac.jp

研究キーワード
▼▲
理論化学
量子化学
計算化学
グラフ理論
単分子デバイス
非平衡Green関数法
経歴
2024年4月
-
現在
筑波大学計算科学研究センター助教
2023年4月
-
2024年3月
日本学術振興会特別研究員（DC2）
2022年4月
-
2024年3月
九州大学総合理工学研究院リサーチ・アシスタント
2021年4月
-
2023年3月
九州大学先導的人材育成フェローシップ事業（マテリアル分野）
論文
▼▲
Density Functional Theory Study of Adhesion Mechanism between Epoxy Resins Cured with 4,4′-Diaminodiphenyl Sulfone and 4,4′-Diaminodiphenylmethane and Carboxyl Functionalized Carbon Fiber
Amit Shrestha, Yosuke Sumiya, Kazuki Okazawa, Yuta Tsuji, Kazunari Yoshizawa
Langmuir 2024年10月
Thiourea as a “Polar Hydrophobic” Hydrogen-Bonding Motif: Application to Highly Durable All-Underwater Adhesion
Kohei Kikkawa, Yosuke Sumiya, Kazuki Okazawa, Kazunari Yoshizawa, Yoshimitsu Itoh, Takuzo Aida
Journal of the American Chemical Society 2024年7月
Complexation-Triggered Fluctuation of π-Conjugation on an Antiaromatic Dicyanoanthracene Dianion
Imagawa, Taiki, Okazawa, Kazuki, Yoshizawa, Kazunari, Yoshida, Hiroto, Shang, Rong, Yamamoto, Yohsuke, Nakamoto, Masaaki
Chemistry (Weinheim an der Bergstrasse, Germany) 29 (70) 2023年12月[査読有り]
Hückel Molecular Orbital Analysis for Stability and Instability of Stacked Aromatic and Stacked Antiaromatic Systems
Yuta Tsuji, Kazuki Okazawa, Kazunari Yoshizawa
The Journal of Organic Chemistry 2023年11月
Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation
Yuta Tsuji, Yuta Yoshioka, Kazuki Okazawa, Kazunari Yoshizawa
ACS Omega 8 (33) 2023年8月
Frontier Orbital Views of Stacked Aromaticity
Kazuki Okazawa, Yuta Tsuji, Kazunari Yoshizawa
The Journal of Physical Chemistry A 2023年6月
Molecular Understanding of Adhesion of Epoxy Resin to Graphene and Graphene Oxide Surfaces in Terms of Orbital Interactions
Amit Shrestha, Yosuke Sumiya, Kazuki Okazawa, Takahiro Uwabe, Kazunari Yoshizawa
Langmuir 39 (15) 2023年4月
Mechanistic origins of accelerated hydrogenation of mixed alkylaromatics by synchronised adsorption over Rh/SiO₂
Nikolay Cherkasov, Shusaku Asano, Yuta Tsuji, Kazuki Okazawa, Kazunari Yoshizawa, Hiroyuki Miyamura, Jun-ichiro Hayashi, Alexander A. Kunitsa, Samuel Jackson
Reaction Chemistry & Engineering 8 (6) 2023年3月
Extraordinary Acceleration of an Electrophilic Reaction Driven by the Polar Surface of 2D Aluminosilicate Nanosheets
Nagy Torad, Yuta Tsuji, Azhar Alowasheeir, Masako Momotake, Kazuki Okazawa, Kazunari Yoshizawa, Michio Matsumoto, Masafumi Yamato, Yusuke Yamauchi, miharu eguchi
Small 19 (11) 2023年1月
Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations
Kazuki Okazawa, Yuta Tsuji, Keita Kurino, Masataka Yoshida, Yoshifumi Amamoto, Kazunari Yoshizawa
ACS Omega 7 (49) 2022年11月
Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions
Kazuki Okazawa, Yuta Tsuji, Kazunari Yoshizawa
The Journal of Chemical Physics 156 (9) 2022年3月
Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems
Yuta Tsuji, Kazuki Okazawa, Keita Kurino, Kazunari Yoshizawa
The Journal of Physical Chemistry C 2022年2月
Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis
Tsuji, Y., Okazawa, K., Kobayashi, Y., Kageyama, H., Yoshizawa, K.
Journal of Physical Chemistry C 125 (7) 2021年
Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory
Okazawa, K., Tsuji, Y., Yoshizawa, K.
Journal of Physical Chemistry C 124 (5) 2020年
Time-resolved infrared study of photo-induced ring-closure reaction of trans-2-hydroxychalcone
Kondoh, M., Takizawa, C., Okazawa, K., Akase, D., Aida, M., Ishibashi, T.-A.
Journal of Photochemistry and Photobiology A: Chemistry 389 2020年
Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression
Tsuji, Y., Okazawa, K., Chen, B., Yoshizawa, K.
Journal of Physical Chemistry C 124 (42) 2020年
Photo-Induced Ring-Opening Reaction of Flav-3-en-2-ol Monitored by Time-Resolved Infrared Spectroscopy
Kondoh, M., Sakuta, A., Okazawa, K., Akase, D., Aida, M., Ishibashi, T.-A.
Journal of Physical Chemistry B 123 (40) 2019年
受賞
2022年11月
日本化学会ケモインフォマティクス部会第45回ケモインフォマティクス討論会優秀ポスター賞ベイズ最適化と密度汎関数理論を用いた窒素活性化合金触媒の探索
書籍等出版物
競争的資金等の研究課題
新規単分子圧電素子の開発に向けた積層π共役単分子接合の伝導特性に関する理論的研究
科学研究費助成事業
研究期間: 2023年4月 - 2025年3月代表者: 岡澤一樹
配向性外部電磁場による単分子接合の伝導特性の変化に関する理論的研究
アカデミックチャレンジ
研究期間: 2021年4月 - 2022年3月

	氏名	森田陸離
	Name	MORITA Rikuri
	所属
	所属研究科/学類
	職名	研究員
	研究テーマ	分子動力学を用いた中分子化合物の結合解離過程の研究
	関連リンク	researchmap
	Email	moritaccs.tsukuba.ac.jp

研究キーワード
細胞生物学
分子動力学
経歴
2020年4月
-
現在
筑波大学計算科学研究センター研究員
論文
▼▲
Latrunculin resistance mechanism of non‐conventional actin NAP1 uncovered by molecular dynamics simulations
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Cytoskeleton 2024年2月[査読有り]
Pathological mutations promote proteolysis of mitochondrial tRNA-specific 2-thiouridylase 1 (MTU1) via mitochondrial caseinolytic peptidase (CLPP)
Raja Norazireen Raja Ahmad, Long-Teng Zhang, Rikuri Morita, Haruna Tani, Yong Wu, Takeshi Chujo, Akiko Ogawa, Ryuhei Harada, Yasuteru Shigeta, Kazuhito Tomizawa, Fan-Yan Wei
Nucleic Acids Research 52 (3) 2023年12月[査読有り]
Yeast PRPP amidotransferase assembles into fine granules to promotede novopurine synthesis through intermolecular substrate channeling
Masak Takaine, Rikuri Morita
2023年6月
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score.
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of computer-aided molecular design 2023年3月[査読有り]
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods.
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Journal of chemical information and modeling 63 (1) 2023年1月[査読有り]
Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Nature Communications 13 (1) 2022年12月[査読有り]
Autism-associated mutation in Hevin/Sparcl1 induces endoplasmic reticulum stress through structural instability
Takumi Taketomi, Takunori Yasuda, Rikuri Morita, Jaehyun Kim, Yasuteru Shigeta, Cagla Eroglu, Ryuhei Harada, Fuminori Tsuruta
Scientific Reports 12 (1) 2022年12月[査読有り]
Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 62 (23) 2022年11月[査読有り]
Structural Validation by the G-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Chemical Information and Modeling 62 (14) 2022年7月[査読有り]
Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence.
Sho Ashida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Proteins 90 (2) 2022年2月[査読有り]
Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of Molecular Biology 434 (2) 2022年1月[査読有り]
Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations.
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
The journal of physical chemistry. B 125 (46) 2021年11月[査読有り]
A post-process to estimate an approximated minimal free energy path based on local centroids
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
CHEMICAL PHYSICS LETTERS 782 2021年11月[査読有り]
Integrate in silico studies on the role of nicotinamide adenine dinucleotide (NADH) binding in activating C-terminal binding protein 2 (CtBP2)
Tsukasa Aoyagi, Ryunosuke Yoshino, Yuki Mitsuta, Rikuri Morita, Ryuhei Harada, Yasuteru Shigeta
Chemistry Letters 2021年10月[査読有り]
In silico mutational analyses reveal different ligand-binding abilities of double pockets of medaka fish taste receptor type 1 essential for efficient taste recognition.
Hayato Aida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Physical chemistry chemical physics : PCCP 23 (36) 2021年9月[査読有り]
Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins.
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of chemical theory and computation 17 (9) 2021年9月[査読有り]
Comprehensive predictions of secondary structures for comparative analysis in different species.
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Journal of structural biology 213 (2) 2021年6月[査読有り]
Cell cycle-dependent phosphorylation of IQGAP is involved in assembly and stability of the contractile ring in fission yeast.
Rikuri Morita, Osamu Numata, Kentaro Nakano, Masak Takaine
Biochemical and biophysical research communications 534 2021年1月[査読有り]
Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 94 (1) 2021年1月[査読有り]
Molecular Mechanism for the Actin-Binding Domain of α-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments
Rikuri Morita, Kentaro Nakano, Yasuteru Shigeta, Ryuhei Harada
The Journal of Physical Chemistry B 124 (39) 2020年10月[査読有り]
Molecular dissection of the actin-binding ability of the fission yeast alpha-actinin, Ain1, in vitro and in vivo
Rikuri Morita, Masak Takaine, Osamu Numata, Kentaro Nakano
JOURNAL OF BIOCHEMISTRY 162 (2) 2017年8月[査読有り]
受賞
▼▲
2021年7月
新学術領域研究「生命金属科学」領域会議第４回地方巡業（東京）若手優秀研究発表賞
2019年6月
第４６回生体分子科学討論会優秀ポスター賞
2018年1月
国際細胞生物学会 2018 ポスター賞
2017年3月
筑波大学生命環境科学研究科生物科学専攻専攻長表彰
2017年3月
筑波大学生命環境科学研究科研究科長表彰
書籍等出版物
競争的資金等の研究課題
▼▲
アクチン細胞骨格の機能的品質と量を保障する分子機構の解明
科学研究費助成事業
研究期間: 2023年4月 - 2027年3月代表者: 中野賢太郎, 松田真弥, 森田陸離
分子動力学計算とモデル生物で導き出す減数分裂開始機構の実態
科学研究費助成事業
研究期間: 2023年4月 - 2026年3月代表者: 松田真弥, 森田陸離
生体膜の両親媒効果を取り込んだドッキングシミュレーション手法の開発
科学研究費助成事業
研究期間: 2023年4月 - 2025年3月代表者: 森田陸離
任意のタンパク質に蛍光能を付加する分子設計
第1回 MOLSIS-CCG GRANT
研究期間: 2022年10月 - 2023年9月
プリン生合成を制御する細胞内構造体プリノソームの形成機構と役割の解明
令和4年度内分泌・代謝学共同研究拠点共同研究
研究期間: 2022年4月 - 2023年3月代表者: 森田陸離, 高稲正勝
プリン生合成を制御する細胞内構造体プリノソームの形成機構と役割の解明
令和3年度内分泌・代謝学共同研究拠点共同研究（若手）
研究期間: 2021年4月 - 2022年3月代表者: 森田陸離, 高稲正勝

	氏名
	Name	Mrinal Kanti Si
	所属
	所属研究科/学類
	職名	研究員
	研究テーマ
	関連リンク	google scholar
	Email	mrinal.si.gfu.tsukuba.ac.jp

論文
Quantitative analysis of essential metals (Magnesium, Calcium and Iron) in various Indian vegetables and fruits
Mrinal Kanti Si, Shruti Shriwastri Afshin Ali, Ankush Vaidya, Sudhakar Singh, Kajal Deshmukh, Neha Bhagat, Punam Hanwat, Nandini Sahu, Pallavi Bhagat, Sakshi Tilase
INTERNATIONAL JOURNAL OF ENGINEERING RESEARCH & TECHNOLOGY 10 2021年
Colorimetric dual sensor for Cu (II) and tyrosine and its application as paper strips for detection in water and human saliva as real samples
Gaurav Vyas, Shreya Bhatt, Mrinal Kanti Si, Sana Jindani, Eringathodi Suresh, Bishwajit Ganguly, Parimal Paul
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2020年
Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study
Mrinal Kanti Si, Anusuya Saha and Bishwajit Ganguly
Journal of Molecular Modeling 26 2020年

	氏名	Sittiwanichai Sirin
	Name	Sittiwanichai Sirin
	所属
	所属研究科/学類
	職名	研究員
	研究テーマ	Molecular Dynamics Simulation, Protein Dynamics, Computational Biochemistry, Protein Modeling
	関連リンク	google scholar
	Email	sirinsccs.tsukuba.ac.jp

論文
Binding of Apo and Glycated Human Serum Albumins to an Albumin-Selective Aptamer-Bound Graphene Quantum Dot Complex
Sirin Sittiwanichai, Jitti Niramitranon, Deanpen Japrung*, and Prapasiri Pongprayoon*
ACS Omega 8 (24) [査読有り]
Structural and Dynamic Alteration of Glycated Human Serum Albumin in Schiff Base and Amadori Adducts: A Molecular Simulation Study
Sirin Sittiwanichai, Deanpen Japrung, Toshifumi Mori*, and Prapasiri Pongprayoon*
The Journal of Physical Chemistry B 127 (23) [査読有り]
The binding of apo and glucose-bound human serum albumins to a free graphene sheet in aqueous environment: Simulation studies
Sirin Sittiwanichai a, Deanpen Japrung b, Prapasiri Pongprayoon a c*
Journal of Molecular Graphics and Modelling 110 [査読有り]

	氏名	齋藤一弥
	Name	SAITO Kazuya
	所属
	所属研究科/学類
	職名	研究員
	研究テーマ	分子集合体の科学
	関連リンク	researchmap
	Email	kazuyachem.tsukuba.ac.jp

研究キーワード
経歴
2024年4月
-
現在
筑波大学計算科学研究センター研究員
2024年4月
-
現在
国立研究開発法人物質・材料研究機構 STAM編集室編集コーディネーター
2024年4月
-
現在
筑波大学
2004年4月
-
2024年3月
筑波大学大学院数理物質科学研究科教授
1995年12月
-
2004年3月
大阪大学理学部・大学院理学研究科助教授
1987年1月
-
1995年11月
東京都立大学理学部助手
1986年4月
-
1986年12月
東京工業大学工業材料研究所技術補佐員（非常勤）
論文
▼▲
Room-temperature Ia3d phase obtained for the binary mixture containing different sizes of siloxanyl terminals
Yuki Kawase, Shoichi Kutsumizu, Taro Udagawa, Yohei Miwa, Yasuhisa Yamamura, Kazuya Saito
Physical Chemistry Chemical Physics 25 (26) 2023年6月[査読有り]
Three-Step Ordering of Classical Headless Spins Preferring Twists on Icositetrachoric Honeycomb, a Four-Dimensional Analog of the Triangular Lattice
SAITO, Kazuya, Yamamura, Yasuhisa
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 92 (5) 2023年4月[査読有り]
Anti-sigmoidal Composition Dependence of Glass Transition Temperature and Excess Heat Capacity Across It in a Binary System of Globular Alcohols
Yamamura, Yasuhisa, Nomiya, Kaoru, Hishida, Mafumi, Saito, Kazuya
Journal of Solution Chemistry 2023年2月[査読有り]
Aggregation Structure of Chiral Cubic Liquid Crystals Revealed by X-ray Diffraction Utilizing a New Algorithm
Oka, Toshihiko, Yamamura, Yasuhisa, Kutsumizu, Shoichi, Saito, Kazuya
SOFT MATTER 19 (6) 2023年1月[査読有り]
Spontaneous Formation of Cubic Phases: A Molecular Dynamics Study for Soft Repulsive Spherocylinders
Aoki, Keiko M, Yamamura, Yasuhisa, Kutsumizu, Shoichi, Saito, Kazuya
Liquid Crystals 2023年1月[査読有り]
Molecular dynamics and kinetics of isothermal cold crystallization with tunable dimensionality in a molecular glass former, 5’-(2,3-difluorophenyl)-2’-ethoxy-4-pentyloxy-2,3-difluorotolane
Rozwadowski, Tomasz, Noda, Hiroshi, Kolek, Łukasz, Ito, Mizuki, Yamamura, Yasuhisa, Saitoh, Hideki, Saito, Kazuya
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (1) 2022年12月[査読有り]
Small Spin Clusters Mimicking a Temperature-Induced Phase Transition: Spins on Vertices of Regular Octahedron and Icositetrachoron
Saito, Kazuya, Yamamura, Yasuhisa
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 91 (10) 2022年10月[査読有り]
Headless Heisenberg Spin Models Preferring Twist on Triangular Lattice: Phase Transition under External Field
Saito, Kazuya, Yamamura, Yasuhisa
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 91 (7) 2022年7月[査読有り]
Two-Dimensional Spin Model Possibly Undergoing a Phase Transition: Heisenberg Model of Headless Spins Preferring Twist on Triangular Lattice
Saito, Kazuya, Hishida, Mafumi, Yamamura, Yasuhisa
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 90 (12) 2021年12月[査読有り]
Various Stacking Patterns of Two-Dimensional Molecular Assemblies in Hydrogen-Bonded Cocrystals: Insight into Competitive Intermolecular Interactions and Control of Stacking Patterns
Donoshita, Masaki, Yoshida, Yukihiro, Hayashi, Mikihiro, Ikeda, Ryuichi, Tanaka, Susumu, Yamamura, Yasuhisa, Saito, Kazuya, Kawaguchi, Shogo, Sugimoto, Kunihisa, Kitagawa, Hiroshi
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 60 (42) 2021年10月[査読有り]
Stabilization of Bicontinuous Cubic Phase and Its Two-Sided Nature Produced by Use of Siloxane Tails and Introduction of Molecular Nonsymmetry
Kutsumizu, Shoichi, Kawafuchi, Akane, Yamamura, Yasuhisa, Udagawa, Taro, Otaki, Takashi, Masuda, Masaki, Miwa, Yohei, Saito, Kazuya
CHEMISTRY-A EUROPEAN JOURNAL 27 (40) 2021年7月[査読有り]
Interplay between Melt and Cold Crystallization in a Smectic Liquid Crystal, 4-Pentylphenyl 4-(trans-4-Pentylcyclohexyl)benzoate
Rozwadowski, Tomasz, Yamamura, Yasuhisa, Saito, Kazuya
CRYSTAL GROWTH & DESIGN 21 (5) 2021年5月[査読有り]
Reversible supra-folding of user-programmed functional DNA nanostructures on fuzzy cationic substrates
Nakazawa, Koyomi, El Fakih, Farah, Jallet, Vincen, Rossi-Gendron, Caroline, Mariconti, Marina, Chocron, Léa, Hishida, Mafumi, Saito, Kazuya, Morel, Mathieu, Rudiuk, Sergii, Baigl, Damien
Angewandte Chemie (International ed. in English) 60 (28) 2021年3月[査読有り]
Phase Transition from the Interdigitated to Bilayer Membrane of a Cationic Surfactant Induced by Addition of Hydrophobic Molecules
Hishida, Mafumi, Shimokawa, Naofumi, Okubo, Yuki, Taguchi, Shun, Yamamura, Yasuhisa, Saito, Kazuya
Langmuir 36 (48) 2020年12月[査読有り]
Designing the disorder: the kinetics of nonisothermal crystallization of the orientationally disordered crystalline phase in a nematic mesogen
Rozwadowski, Tomasz, Jasiurkowska-Delaporte, Malgorzata, Massalska-Arodz, Maria, Yamamura, Yasuhisa, Saito, Kazuya
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 (42) 2020年11月[査読有り]
Positive definite distortion term of the extended Landau-de Gennes model
Pelka, Rober, Saito, Kazuya
MOLECULAR CRYSTALS AND LIQUID CRYSTALS 702 (1) 2020年5月
Ordering Phase Transition with Symmetry-Breaking from Disorder over Non-Equivalent Sites: Calorimetric and Crystallographic Study of Crystalline d-Sorbose
Iwagaki, Sakiko, Kakuta, Hiroki, Yamamura, Yasuhisa, Saitoh, Hideki, Hishida, Mafumi, Fukada, Kazuhiro, Saito, Kazuya
Crystals 10 (5) 2020年4月[査読有り]
Interleaflet coupling of n-alkane incorporated bilayers
Usuda, Hatsuho, Hishida, Mafumi, Kelley, Elizabeth G, Yamamura, Yasuhisa, Nagao, Michihiro, Saito, Kazuya
Phys. Chem. Chem. Phys. 22 (10) 2020年2月[査読有り]
実在液晶の構造熱力学
齋藤,一弥
膜 45 (5) 2020年
Molecular packing in two bicontinuous Ia(3)over-bard gyroid phases of calamitic cubic mesogens BABH(n): roles in structural stability and reentrant behavior
Yamamura, Yasuhisa, Nakazawa, Yuri, Kutsumizu, Shoichi, Saito, Kazuya
Physical chemistry chemical physics : PCCP 21 (42) 2019年11月[査読有り]
液晶の発現機構と凝集構造 − エントロピーを足がかりにした物性科学の例として
齋藤,一弥
日本の科学者 54 (3) 2019年3月[査読有り]
Phase separation of a ternary lipid vesicle including n-alkane: Rugged vesicle and bilayer flakes formed by separation between highly rigid and flexible domains"
Hishida, Mafumi, Yanagisawa, Ryuta, Yamamura, Yasuhisa, Saito, Kazuya
JOURNAL OF CHEMICAL PHYSICS 150 (6) 2019年2月[査読有り]
キュービック液晶BABH(n)のIa3d相におけるアルキル鎖の役割
山村,泰久, 中澤,由莉, 沓水,祥一, 齋藤,一弥
日本液晶学会討論会講演予稿集 2019 2019年
Glass transition and crystallization of ODIC phase in nematic liquid crystal
ROZWADOWSKI, Tomasz, JASIURKOWSKA-DELAPORTE, Malgorzata, MASSALSKA-ARODZ, Maria, HISHIDA, Mafumi, YAMAMURA, Yasuhisa, SAITO, Kazuya
日本液晶学会討論会講演予稿集 2019 2019年
SmA相を示す二つの液晶物質PHOABと8OCBの二成分系における相挙動
野田,宙志, 山村,泰久, 菱田,真史, 齋藤,一弥
日本液晶学会討論会講演予稿集 2019 2019年
Heat capacity and standard thermodynamic functions of three ketohexoses in monosaccharides including rare sugars: D-fructose, D-psicose, and D-tagatose
Yamamura, Yasuhisa, Iwagaki, Sakiko, Hishida, Mafumi, Nagatomo, Shigenori, Fukada, Kazuhiro, Saito, Kazuya
J. Chem. Thermodyn. 131 2018年12月[査読有り]
Optical Switching between Liquid-crystalline Assemblies with Different Structural Symmetries and Molecular Orders
永井彩, 近藤秀昭, 三輪洋平, 近藤智考, 沓水祥一, 山村泰久, 齋藤一弥
Bulletin of the Chemical Society of Japan 91 (11) 2018年11月[査読有り]
Common Effects of Incorporated n-Alkane Derivatives on Molecular Packing and Phase Behavior of DPPC Bilayers
Usuda, Hatsuho, Hishida, Mafumi, Yamamura, Yasuhisa, Saito, Kazuya
Chem. Lett. 47 (12) 2018年11月[査読有り]
高分子－光応答性液晶混合系の上限臨界溶液温度の光応答挙動
川田,友紀, 山本,貴広, 木原,秀元, 山村,泰久, 齋藤,一弥, 大野,工司
日本液晶学会討論会講演予稿集 2017 2018年6月
アゾベンゼン誘導体光異性化を利用しての一次元液晶相スメクチック相と三次元周期構造を持つ双連結型キュービック相の間の光可逆スイッチング
永井,彩, 近藤,秀昭, 三輪,洋平, 沓水,祥一, 山村,泰久, 齋藤,一弥
日本液晶学会討論会講演予稿集 2017 2018年6月
Synthesis of PEO-based physical gels with tunable viscoelastic properties
Takuya Murakami, Takashi Kawamori, Jeffrey D. Gopez, Alaina J. McGrath, Daniel Klinger, Kazuya Saito
Journal of Polymer Science, Part A: Polymer Chemistry 56 (10) 2018年5月[査読有り]
Unusual photoresponses in the upper critical solution temperature of polymer solutions mediated by changes in intermolecular interactions in an azo-doped liquid crystalline solvent
Kawata Yuki, Yamamoto Takahiro, Kihara Hideyuki, Yamamura Yasuhisa, Saito Kazuya, Ohno Kohji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (8) 2018年2月[査読有り]
Insight into structural demand for cold crystallization of a small molecule. A case study for schiff base compounds that exhibit prototropic tautomerization
Katsunori Iwase, Yasuhiro Toyama, Isao Yoshikawa, Yasuhisa Yamamura, Kazuya Saito, Hirohiko Houjou
Bulletin of the Chemical Society of Japan 91 (4) 2018年[査読有り]
Optical Switching between Liquid-Crystalline Assemblies with Different Structural Symmetries and Molecular Orders
Aya Nagai, Hideaki Kondo, Yohei Miwa, Tomonori Kondo, Shoichi Kutsumizu, Yasuhisa Yamamura, Kazuya Saito
Bulletin of the Chemical Society of Japan 91 (11) 2018年
キュービック液晶BABH(n)のIa3d相におけるアルキル鎖のパッキング様式
山村, 泰久, 中澤, 由莉, 沓水, 祥一, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2018 2018年
脂質膜の厚みゆらぎに対する添加アルカンの影響
臼田, 初穂, 菱田, 真史, Kelley, Elizabeth G, 齋藤, 一弥, 長尾, 道弘
日本物理学会講演概要集 73 2018年
荷電脂質膜が作る多重層ベシクルの表面電位
菱田, 真史, 秋山, 良, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 73 2018年
Examination of molecular packing in orthogonal smectic liquid crystal phases: a guide for molecular design of functional smectic phases
Yamamura, Yasuhisa, Murakoshi, Takahito, Hishida, Mafumi, Saito, Kazuya
Physical chemistry chemical physics : PCCP 19 (37) 2017年9月[査読有り]
Examination of molecular packing in orthogonal smectic liquid crystal phases: a guide for molecular design of functional smectic phases
Yamamura, Yasuhisa, Murakoshi, Takahito, Hishida, Mafumi, Saito, Kazuya
Physical chemistry chemical physics : PCCP 19 (37) 2017年9月[査読有り]
Structure and molecular packing in smectic B-Cr and A(d) phases of Schiff base liquid crystal compounds through the analyses of layer spacing, entropy and crystal structure
Yasuhisa Yamamura, Takahito Murakoshi, Sakiko Iwagaki, Natalia Osiecka, Hideki Saitoh, Mafumi Hishida, Zbigniew Galewski, Maria Massalska-Arodz, Kazuya Saito
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19 (29) 2017年8月[査読有り]
Orders Exhibited by Ensemble of Headless Spins Preferring Twisted Alignment: Phase Diagram of Extended Maier–Saupe Model on Simple Cubic Lattice
Saito, Kazuya, Hishida, Mafumi, Yamamura, Yasuhisa
Journal of the Physical Society of Japan 86 (8) 2017年8月[査読有り]
Dimensional Crossover and Its Interplay with In-Plane Anisotropy of Upper Critical Field in β-(BDA-TTP)₂SbF₆
Yasuzuka, Syuma, Koga, Hiroaki, Yamamura, Yasuhisa, Saito, Kazuya, Uji, Shinya, Terashima, Taichi, Akutsu, Hiroki, Yamada, Jun-ichi
Journal of the Physical Society of Japan 86 (8) 2017年8月[査読有り]
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through the analyses of layer spacing, entropy and crystal structure
Yamamura, Yasuhisa, Murakoshi, Takahito, Iwagaki, Sakiko, Osiecka, Natalia, Saitoh, Hideki, Hishida, Mafumi, Galewski, Zbigniew, Massalska-Arodź, Maria, Saito, Kazuya
Physical chemistry chemical physics : PCCP 19 (29) 2017年7月[査読有り]
X-ray study of molecular association in alcohols having bulky substituents
Kazuya Saito, Mafumi Hishida, Kent Koike, Shigenori Nagatomo, Yasuhisa Yamamura
CHEMICAL PHYSICS LETTERS 673 2017年4月[査読有り]
Interrelationship among Fe-His Bond Strengths, Oxygen Affinities, and Intersubunit Hydrogen Bonding Changes upon Ligand Binding in the β Subunit of Human Hemoglobin: The Alkaline Bohr Effect
Nagatomo, Shigenori, Okumura, Miki, Saito, Kazuya, Ogura, Takashi, Kitagawa, Teizo, Nagai, Masako
Biochemistry 56 (9) 2017年3月[査読有り]
Odd-Even Effect on Nematic SmAd Phase Boundary and SmAd Structure in Homologous Binary Systems of Cyanobiphenyl Mesogens: 4-Alkyl-4′-cyanobiphenyl (nCB) and 4-Alkoxy-4′-cyanobiphenyl (nOCB)
Yasuhisa Yamamura, Rei Tsuchiya, Shuhei Fujimura, Mafumi Hishida, Kazuya Saito
Journal of Physical Chemistry B 121 (6) 2017年2月[査読有り]
Odd Even Effect on Nematic SmAd Phase Boundary and SmAd Structure in Homologous Binary Systems of Cyanobiphenyl Mesogens: 4-Alkyl-4'-cyanobiphenyl (nCB) and 4-Alkoxy-4'cyanobiphenyl (nOCB)
Yasuhisa Yamamura, Rei Tsuchiya, Shuhei Fujimura, Mafumi Hishida, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 121 (6) 2017年2月[査読有り]
リン脂質二重膜中でのアルカンとコレステロールの添加効果の競合
横山, 夏月, 菱田, 真史, 山村, 泰久, 長友, 重紀, 齋藤, 一弥
日本物理学会講演概要集 72 2017年
分子種によらず脂質膜の分子充填を密にする直鎖分子
臼田, 初穂, 菱田, 真史, 山村, 泰久, 長友, 重紀, 齋藤, 一弥
日本物理学会講演概要集 72 2017年
ゲル－液晶相転移に伴うリン脂質二重膜間の水の状態変化
逸見, 優太, 菱田, 真史, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 72 2017年
荷電性リン脂質膜間に働く電気二重層相互作用：co-ionの価数依存性から
菱田, 真史, 野村, 遥子, 秋山, 良, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 72 2017年
直鎖分子添加時に見られるリン脂質膜の凝固点上昇
臼田, 初穂, 菱田, 真史, 山村, 泰久, 長友, 重紀, 齋藤, 一弥
日本物理学会講演概要集 72 2017年
単純格子上の拡張Maier-Saupeモデルによる平行配列を好まない分子系の検討
齋藤, 一弥, 菱田, 真史, 山村, 泰久
日本液晶学会討論会講演予稿集 2017 2017年
直交スメクチック液晶相における分子のパッキング様式
山村, 泰久, 村越, 貴仁, 菱田, 真史, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2017 2017年
Three Gel States of Colloidal Composites Consisting of Polymer-Brush-Afforded Silica Particles and a Nematic Liquid Crystal with Distinct Viscoelastic and Optical Properties
Yuki Kawata, Takahiro Yamamoto, Hideyuki Kihara, Yasuhisa Yamamura, Kazuya Saito, Kohji Ohno
ACS APPLIED MATERIALS & INTERFACES 8 (43) 2016年11月[査読有り]
Salt Effects on Lamellar Structure of Nonionic Surfactants
Mafumi Hishida, Yohei Kaneko, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF SOLUTION CHEMISTRY 45 (11) 2016年11月[査読有り]
Photoinduced Bilayer-to-Nonbilayer Phase Transition of POPE by Photoisomerization of Added Stilbene Molecules
Koyomi Nakazawa, Mafumi Hishida, Shigenori Nagatomo, Yasuhisa Yamamura, Kazuya Saito
LANGMUIR 32 (30) 2016年8月[査読有り]
Mirror symmetry breaking by mixing of equimolar amounts of two gyroid phase-forming achiral molecules
Shoichi Kutsumizu, Suguru Miisako, Yohei Miwa, Makoto Kitagawa, Yasuhisa Yamamura, Kazuya Saito
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18 (26) 2016年7月[査読有り]
Contrasting Effects of a Rigid Core and an Alkyl Chain in nCB on the Phase Behavior of Lipid Bilayers
Hatsuho Usuda, Mafumi Hishida, Yasuhisa Yamamura, Kazuya Saito
LANGMUIR 32 (23) 2016年6月[査読有り]
Stabilization of bicontinuous cubic phase in siloxane-terminated mesogens, 1,2-bis[4'-(n-(oligodimethylsiloxyl)alkoxy)benzoyl]hydrazine,
沓水祥一, 常盤一成, 川淵茜, 三輪洋平, 山村泰久, 齋藤一弥
Physical Chemistry Chemical Physics 18 (13) 2016年4月[査読有り]
Communication: Rigidification of a lipid bilayer by an incorporated n-alkane
Mafumi Hishida, Ryuta Yanagisawa, Hatsuho Usuda, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF CHEMICAL PHYSICS 144 (4) 2016年1月[査読有り]
A Structural Model of the Chiral"Im3m"Cubic Phase
齋藤一弥, 大学数理物質科, 山村泰久, 三輪洋平, 沓水祥一
Physical Chemistry Chemical Physics 18 (4) 2016年1月[査読有り]
光誘起双連結型キュービック液晶相の形成に対するアゾベンゼン誘導体とホスト液晶の化学構造の影響
永井, 彩, 水谷, 真理子, 三輪, 洋平, 沓水, 祥一, 山村, 泰久, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2016 2016年
P_2項に加え−P_4項を分子間ポテンシャルとして持つ系の相図
齋藤, 一弥, 菱田, 真史, 山村, 泰久
日本液晶学会討論会講演予稿集 2016 2016年
BABH系のアキラル単一化合物と混合物の双連続キュービック相形成における鏡映対称性の自発的破れ
沓水, 祥一, 三輪, 洋平, 山村, 泰久, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2016 2016年
スメクチック相を示す棒状メソゲンとアルカンの二成分系
山村, 泰久, 村越, 貴仁, 宮澤, 崇仁, Osiecka, Natalia, 菱田, 真史, Galewski, Zbigniew, Massalska-Arodz, Maria, Urban, Stanislaw, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2016 2016年
荷電脂質膜の凝集における添加副イオンの価数依存性
菱田, 真史, 野村, 遥子, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 71 2016年
SmE相における分子拡散の光退色後蛍光回復法(FRAP)による検討(ソフトマター,ポスター発表,2015年日本液晶学会討論会)
田中, 夏帆, 菱田, 真史, 山村, 泰久, 長友, 重紀, 齋藤, 一弥
日本液晶学会討論会講演予稿集 (2015) 2015年9月
Structural Isomerization and Cold Crystallization of Bis[1-(2-propyl)iminomethylnaphthalen-2-olato]nickel(II) by Thermal Analysis, X-ray Diffraction, and FT-IR
Katsunori Iwase, Isao Yoshikawa, Hirohiko Houjou, Yasuhisa Yamamura, Kazuya Saito
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 88 (7) 2015年7月
Communication: Salt-induced water orientation at a surface of non-ionic surfactant in relation to a mechanism of Hofmeister effect
Mafumi Hishida, Yohei Kaneko, Masanari Okuno, Yasuhisa Yamamura, Taka-Aki Ishibashi, Kazuya Saito
Journal of Chemical Physics 142 (17) 2015年5月
Effect of n-alkanes on lipid bilayers depending on headgroups
Mafumi Hishida, Asami Endo, Koyomi Nakazawa, Yasuhisa Yamamura, Kazuya Saito
CHEMISTRY AND PHYSICS OF LIPIDS 188 2015年5月
荷電リン脂質膜の凝集挙動に与えるイオンのエントロピー獲得の効果
野村,遥子, 菱田,真史, 山村,泰久, 長友,重紀, 齋藤,一弥
日本物理学会講演概要集 70 (1) 2015年3月
Ultraslow Oscillation of Nematic Disclination after Abrupt Switching of DC Voltage
Takuya Yanagimachi, Mafumi Hishida, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 84 (3) 2015年3月
Effects of the lateral substituent on the cubic phase formation of two analogous compounds, 4MODIFIER LETTER PRIME-n-hexadecyloxy-3MODIFIER LETTER PRIME-cyanobiphenyl-4-carboxylic acid (ACBC-16) and its 3MODIFIER LETTER PRIME-nitro compound (ANBC-16)
Ryoji Ogawa, Yohei Miwa, Masato Sumita, Kazuya Saito, Shoichi Kutsumizu
LIQUID CRYSTALS 42 (2) 2015年2月[査読有り]
PB06 相分離誘起スメクチック相におけるネマチック転移の臨界点(液晶物理・物性,ポスター発表,2015年日本液晶学会討論会)
齋藤一弥, 菱田真史, 山村泰久
日本液晶学会討論会講演予稿集 2015 2015年
PB57 8BBAA-decane二成分系におけるスメクチックB相(ソフトマター,ポスター発表,2015年日本液晶学会討論会)
村越貴仁, 山村泰久, Osiecka Natalia, 菱田真史, Galewski Zbigniew, Massalska-Arodz Maria, 齋藤一弥
日本液晶学会討論会講演予稿集 2015 2015年
2C03 nCB/9CB二成分系の相挙動と偶奇効果(液晶物理・物性,口頭発表,2015年日本液晶学会討論会)
土屋礼, 山村泰久, 菱田真史, 長友重紀, 齋藤一弥
日本液晶学会討論会講演予稿集 2015 2015年
3A13 末端にシロキサン部位を持つ液晶性化合物のキュービック相周期の"ゆらぎ"(ソフトマター,口頭発表,2015年日本液晶学会討論会)
沓水祥一, 常盤一成, 三輪洋平, 山村泰久, 齋藤一弥
日本液晶学会討論会講演予稿集 2015 2015年
17pPSB-22 アルカンを含む三成分リン脂質膜の相分離挙動
菱田真史, 柳澤隆大, 山村泰久, 齋藤一弥
日本物理学会講演概要集 70 2015年
21pAQ-2 アルカンの添加によるリン脂質膜ベシクルの硬化と破裂
菱田真史, 柳澤隆大, 山村泰久, 齋藤一弥
日本物理学会講演概要集 70 2015年
A possible critical point for nematic order on the basis of Landau free energy having dual instabilities for nano-segregated smectic liquid crystals
Kazuya Saito, Mafumi Hishida, Yasuhisa Yamamura
SOFT MATTER 11 (43) 2015年[査読有り]
Cold Crystallization in Schiff-Base Nickel(II) Complexes Derived from Three Toluidine Isomers
Katsunori Iwase, Yuta Nagano, Isao Yoshikawa, Hirohiko Houjou, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY C 118 (48) 2014年12月[査読有り]
熱量測定のこれからにむけて
齋藤,一弥
熱測定 41 (4) 2014年11月[査読有り]
Salt Effects on Lamellar Repeat Distance Depending on Head Groups of Neutrally Charged Lipids
Mafumi Hishida, Yasuhisa Yamamura, Kazuya Saito
LANGMUIR 30 (35) 2014年9月
Calorimetric Studies on Quasi-One-Dimensional MMX Complexes, M2(RCS2)4I
Saito,Kazuya, Ikeuchi,Satoaki
Curr. Inorg. Chem. 4 (2) 2014年9月[査読有り]
Interplay between Phase Transition of DPPC Bilayer and Photoisomerization of Doped Stilbene Molecules
Koyomi Nakazawa, Mafumi Hishida, Shigenori Nagatomo, Yasuhisa Yamamura, Kazuya Saito
CHEMISTRY LETTERS 43 (8) 2014年8月[査読有り]
Liquid-crystallinity of cubic phase of BABH(6) through thermal analysis of solid-solid phase transitions
Mika Umeyama, Shuhei Fujimura, Yasuhisa Yamamura, Mafumi Hishida, Shoichi Kutsumizu, Kazuya Saito
THERMOCHIMICA ACTA 590 2014年8月
液晶欠陥に働く力の非線形性と界面近傍における配向場の歪み(10aAM 液晶・界面,領域12(ソフトマター物理・化学物理・生物物理))
柳町, 拓哉, 菱田, 真史, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 69 (2) 2014年8月
リン脂質膜のゲル液晶相転移に対する添加アルカンの効果(8pPSB 領域12ポスターセッション,領域12(ソフトマター物理・化学物理・生物物理))
遠藤, 麻未, 菱田, 真史, 山村, 泰久, 長友, 重紀, 齋藤, 一弥
日本物理学会講演概要集 69 (2) 2014年8月
Reentrant nematic phase in 4-alkyl-4′-cyanobiphenyl (nCB) binary mixtures
Shuhei,Fujimura, Yasuhisa,Yamamura, Hishida,Mafumi, Shigenori,Nagatomo, Kazuya,Saito
Liquid Crystals 41 (7) 2014年7月[査読有り]
Phase behaviour of a thermotropic cubic mesogen of 1,2-bis(4 '-n-hexyloxybenzoyl)hydrazine under pressure
Yoji Maeda, Yasuhisa Yamamura, Shoichi Kutsumizu, Kazuya Saito
LIQUID CRYSTALS 41 (5) 2014年5月[査読有り]
サーモトロピックキュービック相における分子配列とリエントラント
齋藤一弥, 山村,泰久, 沓水祥一
液晶 18 (2) 2014年4月[査読有り]
Cooperativity between Water and Lipids in Lamellar to Inverted-Hexagonal Phase Transition
Mafumi Hishida, Koichiro Tanaka, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 83 (4) 2014年4月[査読有り]
中性リン脂質二重膜の膜間相互作用に対する塩の添加効果(30pAC 膜・ミセル,領域12(ソフトマター物理・化学物理・生物物理))
菱田, 真史, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 69 (1) 2014年3月
0CB/8CB二成分系の相図とリエントラント現象
土屋礼, 山村泰久, 菱田真史, 長友重紀, 齋藤一弥
日本液晶学会討論会講演予稿集 2014 2014年
SmB相を示す5ABCAの結晶相におけるアルキル鎖の部分的な乱れ
村越貴仁, 山村泰久, 齋藤英樹, 菱田真史, 長友重紀, Galewski Zbigniwe, Massalska-Arodź Maria, 齋藤一弥
日本液晶学会討論会講演予稿集 2014 2014年
nCB/8CB (n = 1-6) 二成分系におけるリエントラントネマティック相
藤村修平, 山村泰久, 菱田真史, 長友重紀, 齋藤一弥
日本液晶学会討論会講演予稿集 2014 2014年
Dynamics and Phase Transitions of 4-Bromobenzylidene-4 '-pentyloxyaniline and 4-Bromobenzylidene-4 '-hexyloxyaniline as Studied by Dielectric Spectroscopy
N. Osiecka, M. Massalska-Arodz, Z. Galewski, K. Chledowska, S. Wrobel, T. Morito, Y. Yamamura, K. Saito
ACTA PHYSICA POLONICA A 124 (6) 2013年12月[査読有り]
Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements
Helene Gailhanou, Philippe Blanc, Jacques Rogez, Georges Mikaelian, Katsuya Horiuchi, Yasuhisa Yamamura, Kazuya Saito, Hitoshi Kawaji, Fabienne Warmont, Jean-Marc Greneche, Philippe Vieillard, Claire I. Fialips, Eric Giffaut, Eric C. Gaucher
AMERICAN MINERALOGIST 98 (10) 2013年10月
スメクティック相の構造について(物理・物性,口頭発表,2013年日本液晶学会討論会)
齋藤,一弥, 菱田,真史, 山村,泰久
日本液晶学会討論会講演予稿集 (2013) 2013年9月
Universality of Molten State of Alkyl Chain in Liquid-Crystalline Mesophases: Smectic E Phase of 6-Alkyl-2-phenylazulene
Takuya Adachi, Hideki Saitoh, Yasuhisa Yamamura, Mafumi Hishida, Mao Ueda, Shunji Ito, Kazuya Saito
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 86 (9) 2013年9月
Cold Crystallization in Bis[1-(3-methylphenyl)iminomethylnaphthalen-2-olato]nickel(II) Studied by Thermal Analysis and X-ray Diffraction
Katsunori Iwase, Hirohiko Houjou, Yasuhisa Yamamura, Kazuya Saito
CHEMISTRY LETTERS 42 (9) 2013年9月
Reassessment of structure of smectic phases: Nano-segregation in smectic E phase in 4-n-alkyl-4 '-isothiocyanato-1,1 '-biphenyls
Kazuya Saito, Takahito Miyazawa, Akio Fujiwara, Mafumi Hishida, Hideki Saitoh, Maria Massalska-Arodz, Yasuhisa Yamamura
JOURNAL OF CHEMICAL PHYSICS 139 (11) 2013年9月
7CB-ヘプタン2成分系の高感度DSC測定(ソフトマター,ポスター発表,2013年日本液晶学会討論会)
梅山, 美香, 山村, 泰久, 藤村, 修平, 菱田, 真史, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2013 (2013) 2013年9月
スメクチックB相を示す5CBAAと5BBAAの熱力学的研究(ソフトマター,口頭発表,2013年日本液晶学会討論会)
山村, 泰久, 森藤, 壮大, 菱田, 真史, 長友, 重紀, Massalska-Arodz, Maria, 齋藤, 一弥
日本液晶学会討論会講演予稿集 2013 (2013) 2013年9月
添加塩のイオン種に依存した中性リン脂質の膜間相互作用の変化(領域12ポスターセッション,領域12(ソフトマター物理,化学物理,生物物理))
菱田, 真史, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 68 (2) 2013年8月
Revisiting Smectic E Structure through Swollen Smectic E Phase in Binary System of 4-Nonyl-4 '-isothiocyanatobiphenyl (9TCB) and n-Nonane
Takahito Miyazawa, Yasuhisa Yamamura, Mafumi Hishida, Shigenori Nagatomo, Maria Massalska-Arodz, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 117 (27) 2013年7月[査読有り]
有機液体における水素結合による環状会合体形成
長友重紀, 山村,泰久, 齋藤一弥
熱測定 40 (3) 2013年7月[査読有り]
Anisotropic josephson-vortex dynamics in layered organic superconductor with d-wave pairing symmetry
Syuma Yasuzuka, Kazuya Saito, Shinya Uji, Motoi Kimata, Hidetaka Satsukawa, Taichi Terashima, Jun-Ichi Yamada
Journal of the Physical Society of Japan 82 (6) 2013年6月
Identification of hydrogen-bonded oligomers in associating liquid by 1HNMR: 1-Phenyl-1-cyclohexanol
Shigenori Nagatomo, Megumi Nobuhira, Yasuhisa Yamamura, Masato Sumita, Kazuya Saito
Bulletin of the Chemical Society of Japan 86 (5) 2013年
勉強会「ブルー相を語り合う」
齋藤,一弥
液晶 : 日本液晶学会誌 = Ekisho 16 (4) 2012年10月
Molecular Mechanism Responsible for Reentrance to Ia3d Gyroid Phase in Cubic Mesogen BABH(n)
Yuri Nakazawa, Yasuhisa Yamamura, Shoichi Kutsumizu, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 81 (9) 2012年9月[査読有り]
ヒトヘモグロビンの酸素親和性の制御における本質 : 四次構造、三次構造変化に共通して起こるFe-His結合の変化
Nagatomo, Shigenori, Yamamura, Yasuhisa, Saito, Kazuya
生物物理 52 (1) 2012年8月
Calorimetric and Spectroscopic Evidence of Chain-Melting in Smectic E and Smectic A Phases of 4-Alkyl-4 '-isothiocyanatobiphenyl (nTCB)
Yasuhisa Yamamura, Takuya Adachi, Takahito Miyazawa, Katsuya Horiuchi, Masato Sumita, Maria Massalska-Arodz, Stanislaw Urban, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 116 (30) 2012年8月[査読有り]
Real-Space Distribution of Local WO4 Ordering in Negative Thermal Expansive ZrW2O8
Yukio Sato, Yasuhisa Yamamura, Kazuya Saito, Yuichi Ikuhara
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 134 (34) 2012年8月[査読有り]
Cell Gap Dependence of Nematic Backflow around Annihilating Disclination Pair
Takuya Yanagimachi, Syuma Yasuzuka, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 81 (7) 2012年7月[査読有り]
Comparative Study of Imidazolium- and Pyrrolidinium-Based Ionic Liquids: Thermodynamic Properties
Yoshitaka Shimizu, Yoko Ohte, Yasuhisa Yamamura, Seiji Tsuzuki, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 116 (18) 2012年5月[査読有り]
Calorimetric Study of Glass Transition in Molecular Liquids Consisting of Globular Associates: Dicyclorohexylmethanol and Tricyclohexylmethanol
Yasuhisa Yamamura, Yu-ta Suzuki, Masato Sumita, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 116 (13) 2012年4月[査読有り]
Backflow-Induced Asymmetric Annihilation of Nematic Disclinations under Strong Anchoring Condition
Takuya Yanagimachi, Syuma Yasuzuka, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 81 (3) 2012年3月[査読有り]
Small Fermi Pocket in Layered Organic Superconductor beta-(BDA-TTP)(2)SbF6
Syuma Yasuzuka, Hiroaki Koga, Yasuhisa Yamamura, Kazuya Saito, Shinya Uji, Taichi Terashima, Hirohito Aizawa, Kazuhiko Kuroki, Masahisa Tsuchiizu, Hiroki Akutsu, Jun-ichi Yamada
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 81 (3) 2012年3月[査読有り]
Dynamics of Flexible Alkyl-chain in Lyotropic and Thermotropic Liquid Crystals
Yasuhisa, Yamamura, Takuya, Adachi, Shigenori, Nagatomo, Kazuya, Saito
2nd International Symposium on Creation of Functional Materials (Univ. of Tsukuba, 2012) 2012年2月
Relationship between Fe-His bond and fluctuations of helices in oxygen affinity regulation of human adult hemoglobin
Shigenori, Nagatomo, Yasuhisa, Yamamura, Kazuya, Saito
2nd International Symposium on Creation of Functional Materials (Univ. of Tsukuba, 2012) 2012年2月
ROLE OF Fe-His BOND AND FLUCTUATIONS OF HELICES IN FUNCTIONAL REGULATION OF HUMAN ADULT HEMOGLOBIN
Shigenori, Nagatomo, Yasuhisa, Yamamura, Kazuya, Saito
Molecular Science of Fluctuations toward Biological Functions, 5th International Symposium, (Nara, Japan) 2012年1月
New Organic Ferroelectrics: Cocrystal of 5,5 '-Dimethyl-2,2 '-bipyridine and Bromanilic Acid
Yasuhisa Yamamura, Erika Saito, Hideki Saitoh, Norie Hoshino, Kazuya Saito
CHEMISTRY LETTERS 41 (1) 2012年1月[査読有り]
Comprehensive characterisation of the E phase of 6-octyl-2-phenylazulene
Takuya Adachi, Yasuhisa Yamamura, Mafumi Hishida, Mao Ueda, Shunji Ito, Kazuya Saito
LIQUID CRYSTALS 39 (11) 2012年[査読有り]
Association through H-bond of 3-Ethyl-3-pentanol in the Liquid Phase
Megumi, Nobuhira, Shigenori, Nagatomo, Yasuhisa, Yamamura, Kazuya, Saito
1st International Symposium on Creation of Functional Materials (Dec. 2011, Univ. of Tsukuba) 2011年12月
Effect of Cis and Trans Double Bonds on Conformational Disordering of the Hydrocarbon Chain of Lipid, Unsaturated Monoacylglycerols, in the Lamellar Phase of a Binary System with Water
Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 115 (50) 2011年12月[査読有り]
広い温度範囲で熱収縮を示す負の熱膨張材料
山村, 泰久, 齋藤, 一弥
セラミックス 46 (11) 2011年11月[査読有り]
Study of Polymorphism of 4-Hexyl-4 '-isothiocyanatobiphenyl by Complementary Methods
Malgorzata Jasiurkowska, Piotr M. Zielinski, Maria Massalska-Arodz, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 115 (43) 2011年11月[査読有り]
Self-assembly of Compact Molecules Possessing Two Carboxy and One Amide Groups into Tubular Nanostructures in Liquid Crystal Phases
Keiki Kishikawa, Miyuki Isaka, Masahiro Takahashi, Kazuya Saito, Shigeo Kohmoto
CHEMISTRY LETTERS 40 (11) 2011年11月[査読有り]
Self-assembly of Compact Molecules Possessing Two Carboxy and One Amide Groups into Tubular Nanostructures in Liquid Crystal Phases
KISHIKAWA, Keiki, ISAKA, Miyuki, TAKAHASHI, Masahiro, SAITO, Kazuya, KOHMOTO, Shigeo
Chemistry letters 40 (11) 2011年11月[査読有り]
Cyanide-Bridged [Fe8M6] Clusters Displaying Single-Molecule Magnetism (M = Ni) and Electron-Transfer-Coupled Spin Transitions (M = Co)
Kiyotaka Mitsumoto, Emiko Oshiro, Hiroyuki Nishikawa, Takuya Shiga, Yasuhisa Yamamura, Kazuya Saito, Hiroki Oshio
CHEMISTRY-A EUROPEAN JOURNAL 17 (35) 2011年8月[査読有り]
Experimental assessment of quasi-binary picture of thermotropics: Induced smectic A phase in 7CB-n-heptane system
Yuuki Yamaoka, Yuki Taniguchi, Syuma Yasuzuka, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF CHEMICAL PHYSICS 135 (4) 2011年7月[査読有り]
Thermal Conductivity of YBCO Coated Conductors Reinforced by Metal Tape
Tomoyuki Naito, Hiroyuki Fujishiro, Yasuhisa Yamamura, Kazuya Saito, Hiroshi Okamoto, Hidemi Hayashi, Noboru Fujiwara, Yoshihiro Gosho, Yuh Shiohara
IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY 21 (3) 2011年6月
Polarization Reversal by Intramolecular Disordering in Organic Ferroelectrics: Trichloroacetamide
Kazuya, SAITO, Yasuhisa, YAMAMURA, Naoya, KIKUCHI, Akiko, NAKAO, Syuma, YASUZUKA, Yukikuni, AKISHIGE, Youichi, MURAKAMI
CrystEngComm 13 (7) 2011年4月[査読有り]
温度上昇で収縮するセラミックス
齋藤, 一弥, 山村, 泰久
化学と教育 59 (2) 2011年2月[査読有り]
Negative thermal expansion emerging upon structural phase transition in ZrV2O7 and HfV2O7
Yasuhisa Yamamura, Aruto Horikoshi, Syuma Yasuzuka, Hideki Saitoh, Kazuya Saito
DALTON TRANSACTIONS 40 (10) 2011年[査読有り]
Non-Debye Excess Heat Capacity and Boson Peak of Binary Lithium Borate Glasses
Yu, MATSUDA, Hitoshi, KAWAJI, Tooru, ATAKE, Yasuhisa, YAMAMURA, Syuma, YASUZUKA, Kazuya, SAITO, Seiji, KOJIMA
J. Non-Cryst. Solids 357 (2) 2011年1月[査読有り]
Negative thermal expansion emerging upon structural phase transition in ZrV2O7 and HfV2O7
Yamamura, Yasuhisa, Horikoshi, Aruto, Yasuzuka, Syuma, Saitoh, Hideki, Saito, Kazuya
DALTON TRANSACTIONS 40 (10) 2011年1月[査読有り]
Thermal Conductivity of YBCO Coated Conductors Reinforced by Metal Tape
Hiroyuki, FUJISHIRO, Yasuhisa, YAMAMURA, Kazuya, SAITO, Hiroshi, OKAMOTO, Hidemi, HAYASHI, Noboru, FUJIWARA, Yoshihiro, GOSHO, Yuh, SHIOHARA
IEEE Trans. Appl. Supercond. 21 (3) 2011年1月[査読有り]
Computational Study on Photo- and Thermo-Reactions between Tetra-tert-Butyl-Substituted Cyclobutadiene and Tetrahedrane
Masato, SUMITA, Kazuya, SAITO, Yoshitaka, TATEYAMA
Comp. Theor. Chem. 969 2011年1月[査読有り]
Temperature-Jump Time-Resolved X-ray Diffraction Study of Cubic-Cubic Phase-Transition Kinetics in Thermotropic Cubic Mesogen 1,2-Bis(4 '-n-alkoxybenzoyl)hydrazines (BABH-n)
Hiroyuki Mori, Shoichi Kutsumizu, Kazuya Saito, Katsuhiro Yarnamoto, Shinichi Sakurai, Koichi Sakajiri
LANGMUIR 26 (14) 2010年7月[査読有り]
Anisotropic Josephson-vortex dynamics in layered organic superconductors
S. Yasuzuka, S. Uji, H. Satsukawa, M. Kimata, T. Terashima, H. Koga, Y. Yamamura, K. Saito, H. Akutsu, J. Yamada
PHYSICA B-CONDENSED MATTER 405 (11) 2010年6月[査読有り]
Entropic Contribution of Flexible Terminals to Mesophase Formation Revealed by Thermodynamic Analysis of 4-Alkyl-4 '-isothiocyanatobiphenyl (nTCB)
Katsuya Horiuchi, Yasuhisa Yamamura, Robert Pelka, Masato Sumita, Syuma Yasuzuka, Maria Massalska-Arodz, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 114 (14) 2010年4月[査読有り]
23pGT-6 層状有機超伝導体β-(BDA-TTP)_2SbF_6におけるジョセフソン磁束フロー抵抗(23pGT 若手奨励賞講演・β型他,領域7(分子性固体・有機導体))
安塚, 周磨, 古賀, 弘晃, 山村, 泰久, 齋藤, 一弥, 宇治, 進也, 寺嶋, 太一, 薩川, 秀隆, 木俣, 基, 圷, 広樹, 山田, 順一
日本物理学会講演概要集 65 (1) 2010年3月
Calorimetric Study of Correlated Ligand Dynamics in Mixed-Valence MMX Chain Complex [{Ni-2(n-BuCS2)(4)}I]
Satoaki Ikeuchi, Yasuhisa Yamamura, Yuji Yoshida, Minoru Mitsumi, Koshiro Toriumi, Kazuya Saito
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 83 (3) 2010年3月[査読有り]
Multiple Bistability and Tristability with Dual Spin-State Conversions in [Fe(dpp)(2)][Ni(mnt)(2)](2)center dot MeNO2
Masayuki Nihei, Hirotaka Tahira, Nobukazu Takahashi, Yusuke Otake, Yasuhisa Yamamura, Kazuya Saito, Hiroki Oshio
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (10) 2010年3月
Tetra-radical and Ionic S₁/S₀ Conical Intersections of Cyclobutadiene
Masato, SUMITA, Kazuya, SAITO
Chem. Phys. 371 (1) 2010年1月[査読有り]
Ground State Potential Energy Surface between Cyclobutadiene and Tetrahedrane Looked Down from S₁/S₀ Conical Intersections
Masato, SUMITA, Kazuya, SAITO
Tetrahedron 66 (28) 2010年1月[査読有り]
Effects of Alkyl Length in Ligands in Mixed Valence MMX Complexes: Properties of Pt-2(n-HeXCS2)(4)I (n-Hex = n-Hexyl Group)
Satoaki Ikeuchi, Yasuhisa Yamamura, Minoru Mitsumi, Koshiro Toriumi, Hideki Saitoh, Tooru Atake, Kazuya Saito
CHEMISTRY LETTERS 38 (12) 2009年12月[査読有り]
Microphase-separated multicontinuous phase in low-molecular-mass thermotropic liquid crystals
Kazuya Saito
PURE AND APPLIED CHEMISTRY 81 (10) 2009年10月
Calorimetric Study of MMX Chain Complexes Having Alkyl Groups, Ni-2(EtCS2)(4)I and Ni-2(n-PrCS2)(4)I
Satoaki Ikeuchi, Yasuhisa Yamamura, Yuji Yoshida, Minoru Mitsumi, Koshiro Toriumi, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 78 (9) 2009年9月[査読有り]
Neat Liquid Consisting of Hydrogen-Bonded Tetramers: Dicyclohexylmethanol
Yu-ta Suzuki, Yasuhisa Yamamura, Masato Sumita, Syuma Yasuzuka, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 113 (30) 2009年7月[査読有り]
Characteristic Phonon Spectrum of Negative Thermal Expansion Materials with Framework Structure through Calorimetric Study of Sc2M3O12 (M = W and Mo)
Yasuhisa Yamamura, Satoaki Ikeuchi, Kazuya Saito
CHEMISTRY OF MATERIALS 21 (13) 2009年7月[査読有り]
Heat Capacity of a Layered Molecule-Based Ferrimagnet [Mn-II(S-pnH)(H2O)][Mn-III(CN)(6)center dot 2H(2)O
Syuma Yasuzuka, Yasuhisa Yamamura, Wakako Kaneko, Masaaki Ohba, Susumu Kitagawa, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 78 (6) 2009年6月[査読有り]
Infrared Spectroscopic and X-ray Studies of the 4-Propyl-4 '-isothiocyanatobiphenyl (3TCB)
Malgorzata Jasiurkowska, Jan Sciesinski, Joanna Czub, Maria Massalska-Arodz, Robert Pelka, Ewa Juszynska, Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 113 (21) 2009年5月[査読有り]
棒状分子が作る高い対称性をもつ液晶性超構造の構造解析
齋藤, 一弥, 沓水, 祥一
日本結晶学会誌 51 (2) 2009年4月
27pVC-13 ジシクロヘキシルメタノールの過冷却液体における熱異常(27pVC 領域12,領域11合同セッション(ガラス転移・液体転移),領域12(ソフトマター物理,化学物理,生物物理))
鈴木, 優太, 山村, 泰久, 隅田, 真人, 安塚, 周磨, 齋藤, 一弥
日本物理学会講演概要集 64 (1) 2009年3月
27aVB-2 直流電場下におけるネマチック液晶の欠陥ダイナミクス(27aVB 液晶,領域12(ソフトマター物理,化学物理,生物物理))
柳町, 拓哉, 安塚, 周磨, 山村, 泰久, 齋藤, 一弥
日本物理学会講演概要集 64 (1) 2009年3月
Is the liquid or the solid phase responsible for the low melting points of ionic liquids? Alkyl-chain-length dependence of thermodynamic properties of [C(n)mim][Tf2N]
Yoshitaka Shimizu, Yoko Ohte, Yasuhisa Yamamura, Kazuya Saito
CHEMICAL PHYSICS LETTERS 470 (4-6) 2009年3月[査読有り]
Is the Liquid or the Solid Phase Responsible for the Low Melting Points of Ionic Liquids? Alkyl-Chain-Length Dependence of Thermodynamic Properties of [C_nmim][Tf₂N]
Yoshitaka, SHIMIZU, Yoko, OHTE, Yasuhisa, YAMAMURA, and, Kazuya SAITO, 齋藤, 一弥
Chem. Phys. Lett. 470 2009年2月[査読有り]
Acceleration of the Z to E photoisomerization of penta-2,4-dieniminium by hydrogen out-of-plane motion: theoretical study on a model system of retinal protonated Schiff base
Masato Sumita, Mikhail N. Ryazantsev, Kazuya Saito
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (30) 2009年[査読有り]
Calorimetric and dielectric study of organic ferroelectrics, phenazine-chloranilic acid, and its bromo analog
Masakazu Amano, Yasuhisa Yamamura, Masato Sumita, Syuma Yasuzuka, Hitoshi Kawaji, Tooru Atake, Kazuya Saito
JOURNAL OF CHEMICAL PHYSICS 130 (3) 2009年1月[査読有り]
Thermodynamic Symptom of Coexistence of Two Aggregation Modes in the Im3m Cubic Phase Formed in Thermotropic Mesogen, ANBC(n)
Kazuya, SAITO, Tadahiro, NAKAMOTO, Michio, SORAI, Haruhiko, YAO, Kenji, EMA, Kunio, TAKEKOSHI, and, Shoichi KUTSUMIZU
Chem. Phys. Lett. 469 2009年1月[査読有り]
Coexistence of two aggregation modes in exotic liquid-crystalline superstructure: Systematic maximum entropy analysis for cubic mesogen, 1,2-bis(4 '-n-alkoxybenzoyl)hydrazine [BABH(n)]
Kazurni Ozawa, Yasuhisa Yamamura, Syuma Yasuzuka, Hiroyuki Mori, Shoichi Kutspmizu, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY B 112 (39) 2008年10月[査読有り]
Possible Formation of Multicontinuous Structures by Rodlike Particles
Saito Kazuya, Yamamura Yasuhisa, Kutsumizu Shoichi
Journal of the Physical Society of Japan 77 (9) 2008年9月
Thermodynamic relationship between structural isomers of the thermochromic compound bis(N-isopropyl-5,6-benzosalicylideneiminato)nickel(II)
Qi Wang, Akira Takeuchi, Yasuhisa Yamamura, Kazuya Saito, Wasuke Mori, Michio Sorai
JOURNAL OF PHYSICAL CHEMISTRY B 112 (35) 2008年9月[査読有り]
Possible Formation of Multicontinuous Structures by Rodlike Particles(Condensed matter: structure and thermal properties)
SAITO, Kazuya, YAMAMURA, Yasuhisa, KUTSUMIZU, Shoichi
Journal of the Physical Society of Japan 77 (9) 2008年9月[査読有り]
22aWE-1 リオトロピック液晶のラメラ相における脂質分子のアルキル鎖の運動についての熱力学的考察(22aWE 液晶,領域12(ソフトマター物理,化学物理,生物物理))
山村, 泰久, 仲田, 新, 片桐, 文衣理, 安塚, 周磨, 齋藤, 一弥
日本物理学会講演概要集 63 (2) 2008年8月
Thermodynamic Relationship between Structural Isomers of the Thermochromic Compound Bis(N-Isopropyl-5,6-benzosalicylideneiminato)nickel(II)
Qi, WANG, Akira, TAKEUCHI, Yasuhisa, YAMAMURA, Kazuya, SAITO, Wasuke, MORI, and, Michio SORAI
J. Phys. Chem. B 112 (39) 2008年8月[査読有り]
Cubic phase formation and interplay between alkyl chains and hydrogen bonds in 1,2-bis(4 '-n-alkoxybenzoyl)hydrazines (BABH-n)
Shoichi Kutsumizu, Hiroyuki Mori, Machiko Fukatami, Shigeharu Naito, Koichi Sakajiri, Kazuya Saito
CHEMISTRY OF MATERIALS 20 (11) 2008年6月[査読有り]
Deduction of channel-length distribution from isothermal thermogravimetry
Saito, Kazuya, Yamamura, Yasuhisa
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY 92 (2) 2008年5月[査読有り]
Calorimetric study of correlated disordering in [Hdamel](2)[Cu-II(tdpd)(2)]center dot 2THF crystal
Yasuhisa Yamamura, Hiroyasu Shimoi, Masato Sumita, Syuma Yasuzuka, Keiichi Adachi, Akira Fuyuhiro, Satoshi Kawata, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY A 112 (19) 2008年5月[査読有り]
25pYC-7 異方性の大きな粒子が作る立方対称周期構造の可能性(液晶・界面,領域12,ソフトマター物理,化学物理,生物物理)
齋藤, 一弥, 小澤, 和巳, 山村, 泰久, 安塚, 周磨, 沓水, 祥一
日本物理学会講演概要集 63 (1) 2008年2月
26pWB-9 擬2次元有機超伝導体(ET)_2Cu(NCS)_2のジョセフソン磁束フロー抵抗における四回対称性(κ-ET系,領域7,分子性固体・有機導体)
安塚, 周磨, 宇治, 進也, 寺嶋, 太一, 鴻池, 貴子, 山村, 泰久, 齋藤, 一弥, 山田, 順一
日本物理学会講演概要集 63 (1) 2008年2月
Rich polymorphism in 4-propyl-4'-thiocyanato-1,1'-biphenyl (3TCB) revealed by adiabatic calorimetry
R. Pelka, Yasuhisa Yamamura, M. Jasiurkowska, M. Massalska-Arodz, Kazuya Saito
LIQUID CRYSTALS 35 (2) 2008年[査読有り]
Revisiting the S-1/S-0 degeneracy space along the exocyclic methylene twist motion of fulvene through a two-step procedure
Masato Sumita, Kazuya Saito
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 4 (1) 2008年1月[査読有り]
Possible phonon density of states of high-temperature phase structure of the negative thermal expansion compound ZrW2O8
Yasuhisa Yamamura, Kazuya Saito
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 76 (12) 2007年12月[査読有り]
Effects of thermal history on thermal anomaly in solid of ionic liquid compound, [C(4)mim][Tf2N]
Yoshitaka Shimizu, Yoko Ohte, Yasuhisa Yamamura, Kazuya Saito
CHEMISTRY LETTERS 36 (12) 2007年12月[査読有り]
Structural Analysis of Im3m Phase of BABH-n by Maximum Entropy Method(Poster session 1, New Frontiers in Colloidal Physics : A Bridge between Micro- and Macroscopic Concepts in Soft Matter)
Ozawa, Kazumi, Yamamura, Yasuhisa, Yasuzuka, Syuma, Saito, Kazuya, Mori, Hiroyuki, Kutsumizu, Shoichi
物性研究 89 (1) 2007年10月[査読有り]
Spin Crossover Phenomenon Accompanying Order-Disorder Phase Transition in the Ligand of [Fe^II(DAPP)(abpt)](ClO₄)₂ Compound (DAPP = Bis(3-aminopropyl)(2-pyridylmethyl) amine, abpt = 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole) and Its Successive Self-Grinding Effect
Yuji, MIYAZAKI, Tadahiro, NAKAMOTO, Satoaki, IKEUCHI, Kazuya, SAITO, Akira, INABA, Michio, SORAI, Takeo, TOJO, Tooru, ATAKE, Galina, S. MATOUZENKO, Samir, ZEIN, and, Serguei A. BORSHCH
J. Phys. Chem. B 111 (43) 2007年10月[査読有り]
21aRL-10 BABHのIm3m相における分子凝集構造解析の試み(液晶,領域12,ソフトマター物理,化学物理,生物物理)
齋藤, 一弥, 小澤, 和巳, 山村, 泰久, 安塚, 周磨, 森, 博之, 沓水, 祥一
日本物理学会講演概要集 62 (2) 2007年8月
X-ray Study of Self-Organized Structure Formed by BABH-n Homologues: 1. Ia3d-Gyroid Structure
Shoichi, KUTSUMIZU, Hiroyuki, MORI, Machiko, FUKATAMI, Kazuya, SAITO
J. Appl. Crystallogr. 40 2007年4月[査読有り]
X-ray studies of the self-organized structure formed by 1,2-bis(4′-n-alkoxybenzoyl)hydrazine (BABH-n) homologues. 1. Ia3d-gyroid structure
Shoichi Kutsumizu, Hiroyuki Mori, Machiko Fukatami, Kazuya Saito
Journal of Applied Crystallography 40 (1) 2007年4月[査読有り]
X-ray studies of the self-organized structure formed by 1,2-bis(4 '-n-alkoxybenzoyl)hydrazine (BABH-n) homologues. 1. Ia3d-gyroid structure
Shoichi Kutsumizu, Hiroyuki Mori, Machiko Fukatami, Kazuya Saito
JOURNAL OF APPLIED CRYSTALLOGRAPHY 40 2007年4月[査読有り]
One-Dimensional Correlation in the Dipolar Ising Crystal Tricyclohexylmethanol: Crystal Structure Revisited and Heat Capacity
Y., Yamamura, H., Saitoh, M., Sumita, K., Saito
J. Phys.: Condens. Matter 19 (17) 2007年3月[査読有り]
Ab initio study on one-way photoisomerization of the maleic acid and fumaric acid anion radical system as a model system of their esters
Masato Sumita, Kazuya Saito
JOURNAL OF PHYSICAL CHEMISTRY A 110 (44) 2006年11月[査読有り]
Theoretical study on hula-twist motion of penta-2,4-dieniminium on the S-1 surface under isolated condition by the complete active space self-consistent field theory
Masato Sumita, Kazuya Saito
CHEMICAL PHYSICS LETTERS 424 (4-6) 2006年6月[査読有り]
サーモトロピック液晶における双連結構造
沓水, 祥一, 齋藤, 一弥
固体物理 41 (6) 2006年6月
Two cubic phases of 1,2-bis(4 '-n-alkoxybenzoyl)hydrazines (BABH-n)
Hiroyuki Mori, Shoichi Kutsumizu, Takeya Ito, Machiko Fukatami, Kazuya Saito, Koichi Sakajiri, Keiichi Moriya
CHEMISTRY LETTERS 35 (4) 2006年4月[査読有り]
Low-temperature phase transitions of an organic ferroelectrics, phenazine-chloranilic acid
K Saito, M Amano, Y Yamamura, T Tojo, T Atake
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 75 (3) 2006年3月[査読有り]
モノオレイン／水系におけるキュービック相の熱力学的検討
片桐文衣理, 山村泰久, 齋藤一弥
日本液晶学会討論会講演予稿集 2006 2006年
BABH-nのCub相形成 2.:分子凝集構造
森博幸, 沓水祥一, 齋藤一弥
日本液晶学会討論会講演予稿集 2006 2006年
BABH-nのCub相形成 1.:アルキル鎖長依存性とCub-Cub相転移
森博幸, 深民真千子, 沓水祥一, 齋藤一弥
日本液晶学会討論会講演予稿集 2006 2006年
Heat Capacity and Phase Transitions of Phenazine-Chloranilic Acid
Amano Masakazu, Yamamura Yasuhisa, Saito Kazuya
日露/CIS/バルチック強誘電体シンポジウム講演概要集 2006 2006年
Hydrogen-Bonded Porous Coordination Polymers: Structural Transformation, Sorption Properties, and Particle Size Distribution from Kinetic Studies
Kazuhiro, UEMURA, Kazuya, SAITO, Susumu, KITAGAWA, and, Hidetoshi KITA
J. Am. Chem. Soc. 128 (50) 2006年1月[査読有り]
Thermodynamic aspect of reversible structural conversion induced by guest adsorption/desorption based on infinite Co(NCS)(2)Py-4 (Py=pyridine) system
Kazuhiro Uemura, Susumu Kitagawa, Kazuya Saito, Kôichi Fukui, Kazuko Matsumoto
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY 81 (3) 2005年8月[査読有り]
27pYK-4 Ni_2(n-BuCS_2)_4Iの熱容量(金属鎖(MMX, MXなど),領域7(分子性固体・有機導体))
池内, 賢朗, 山村, 泰久, 齋藤, 一弥, 吉田, 雄治, 満身, 稔, 鳥海, 幸四郎
日本物理学会講演概要集 60 (1) 2005年3月
大学における熱測定教育の意義と実験教材
古賀, 信吉, 山村, 泰久, 齋藤, 一弥, 西本, 右子, 田中, 春彦
熱測定 : netsu = Calorimetry and thermal analysis 32 (1) 2005年1月
Cooperativity of Dynamics of 18-Crown-6 Molecule Forming One-Dimensional Chain in Cs₂(18-crown-6)₃[Ni(dmit)₂]₂
Satoaki, IKEUCHI, Yuji, MIYAZAKI, Sadamu, TAKEDA, Tomoyuki, AKUTAGAWA, Sadafumi, NISHIHARA, Takayoshi, NAKAMURA, Kazuya, SAITO
J. Chem. Phys. 123 (4) 2005年1月[査読有り]
Configurational Entropy and Possible Plateau Smaller than Rln2 in Complex Crystals
Kazuya, SAITO, Yasuhisa, YAMAMURA
Thermochim. Acta 431 (1/2) 2005年1月[査読有り]
Anomalous Enhancement of Electronic Heat Capacity in Organic Conductors kappa-(BEDT-TTF)₄Hg_3-deltaX₈ (X = Br, Cl)
Akihito, NAITO, Yasuhiro, NAKAZAWA, Kazuya, SAITO, Hiromi, TANIGUCHI, Kazushi, KANODA, and, Michio SORAI
Phys. Rev. B 71 (5) 2005年1月[査読有り]
Molecular Rotor of Cs₂([18]crown-6)₃ in the Solid State Coupled with the Magnetism of [Ni(dmit)₂]
Tomoyuki, AKUTAGAWA, Kozo, SHITAGAMI, Sadafumi, NISHIHARA, Sadamu, TAKEDA, Tatsuo, HASEGAWA, Takayoshi, NAKAMURA, Yuko, HOSOKOSHI, Katsuya, INOUE, Satoaki, IKEUCHI, Yuji, MIYAZAKI, and, Kazuya SAITO, 齋藤, 一弥
J. Am. Chem. Soc. 127 (12) 2005年1月[査読有り]
Alkyl Group as Entropy Reservoir in an MMX Chain Complex, Pt₂(n-PenCS₂)₄I
Kazuya, SAITO, Satoaki, IKEUCHI, Yasuhiro, NAKAZAWA, Akane, SATO, Minoru, MITSUMI, Takami, YAMASHITA, Koshiro, TORIUMI, Michio, SORAI
J. Phys. Chem. B 109 (7) 2005年1月[査読有り]
A Contrivance for a Dynamic Porous Framework: Cooperative Guest Adsorption Based on Square Grids Connected by Amide - Amide Hydrogen Bonds
Kazuhiro Uemura, Susumu Kitagawa, Kôichi Fukui, Kazuya Saito
Journal of the American Chemical Society 126 (12) 2004年3月[査読有り]
ACBC-16のキュービック相の構造
沓水祥一, 野島修一, 齋藤一弥, 徂徠道夫, ガルヤメディノフユーリ G., ガルヤメディノフイリーナ, アイデンシインクルドルフ, ハーゼウォルフガング
日本液晶学会討論会講演予稿集 2004 2004年
BABH-n同族体のキュービック相の構造
伊藤剛也, 内藤茂晴, 沓水祥一, 齋藤一弥, 徂徠道夫
日本液晶学会討論会講演予稿集 2004 2004年
Calorimetric and Raman studies on negative thermal expansion materials Zr1-xHfxW2O8 solid solutions
Y., Yamamura, N., Nakajima, T., Tsuji, M., Koyano, Y., Iwasa, S., Katayama, K., Saito, and, M. Sorai
Journal of the Ceramic Society of Japan 112 2004年1月[査読有り]
Heat capacity and order-disorder phase transition in negative thermal expansion compound ZrW2O8
Y., Yamamura, T., Tsuji, K., Saito, and, M. Sorai
Journal of Chemical Thermodynamics 36 2004年1月[査読有り]
Calorimetric Study of a Halogen-Bridged MMX Chain Complex Having Alkyl Chains, Pt₂(n-PrCS₂)₄I (n-Pr = Propyl Group)
Satoaki, IKEUCHI, Kazuya, SAITO, Yasuhiro, NAKAZAWA, Minoru, MITSUMI, Koshiro, TORIUMI, and, Michio SORAI
J. Phys. Chem. B 108 (1) 2004年1月[査読有り]
Freezing of Crankshaft Motion of trans-Stilbene Molecule in Charge Transfer Complexes, STB－TCNQ and STB－TCNQF₄
Kazuya, SAITO, Mizuho, OKADA, Hiroki, AKUTSU, Akane, SATO, and, Michio SORAI
J. Phys. Chem. B 108 (4) 2004年1月[査読有り]
カロリメトリー
齋藤一弥
熱測定 : netsu = Calorimetry and thermal analysis 30 (5) 2003年12月
Low-temperature heat capacity measurements of κ-(BEDT-TTF)4Hg2.89Br8
Akihito Naito, Yasuhiro Nakazawa, Kazuya Saito, Hiromi Taniguchi, Kazushi Kanoda, Michio Sorai
Physica C: Superconductivity and its Applications 388-389 2003年5月[査読有り]
2A05 キュービック液晶BABH(n)の圧力下の相転移現象(物理・物性)
前田洋治, 伊藤剛也, 沓水祥一, 斎藤一弥, 徂徠道夫
日本液晶学会討論会講演予稿集 2003 2003年
2A06 異なる構造を持つキュービック液晶相の熱容量(物理・物性)
齋藤一弥, 竹越邦夫, 八尾晴彦, 江間健司, 沓水祥一
日本液晶学会討論会講演予稿集 2003 2003年
Alkyl chains acting as entropy reservoir in liquid crystalline materials
M Sorai, K Saito
CHEMICAL RECORD 3 (1) 2003年[査読有り]
Phase Diagram of Lithium-Doped Copper Oxide, Cu_1-xLi_xO
齋藤, 一弥
Solid State Commun. 125 (1) 2003年1月[査読有り]
Thermodynamic Study of Phase Transitions in Lyotropic Systems: Adiabatic Calorimetry on Non-Ionic Surfactant C₁₆E₈－Water System
齋藤, 一弥
J. Phys. Chem. B 107 (3) 2003年1月[査読有り]
Spin-Peierls Transition of Quasi-One-Dimensional Electronic System (DMe- DCNQI)₂M (M = Li, Ag) Probed by Heat Capacity
齋藤, 一弥
Phys. Rev. B 68 (8) 2003年1月[査読有り]
Calorimetric study of the halogen-bridged mixed-valence binuclear metal chain complex Pt2(n-BuCS2)4I (Bu=butyl chain)
Satoaki Ikeuchi, Kazuya Saito, Yasuhiro Nakazawa, Akane Sato, Minoru Mitsumi, Koshiro Toriumi, Michio Sorai
Physical Review B - Condensed Matter and Materials Physics 66 (11) 2002年9月[査読有り]
Low-temperature heat capacities and Raman spectra of negative thermal expansion compounds ZrW2O8 and HfW2O8
Yasuhisa Yamamura, Noriyuki Nakajima, Toshihide Tsuji, Mikio Koyano, Yoshihiro Iwasa, Shin’ichi Katayama, Kazuya Saito, Michio Sorai
Physical Review B - Condensed Matter and Materials Physics 66 2002年7月
Thermodynamic Investigation of the Charge-Ordered Insulating State of the Quasi-One-Dimensional Organic System [Formula presented]
Yasuhiro Nakazawa, Mitsuro Seki, Kazuya Saito, Ko-ichi Hiraki, Toshihiro Takahashi, Kazushi Kanoda, Michio Sorai
Physical Review Letters 88 (7) 2002年[査読有り]
3C14 サーモトロピック等方性液晶の構造について(物理・物性)
齋藤一弥, 徂徠道夫
日本液晶学会討論会講演予稿集 2002 2002年
Calorimetric study of the halogen-bridged mixed-valence binuclear metal chain complex (formula presented)=butyl chain)
Satoaki Ikeuchi, Kazuya Saito, Yasuhiro Nakazawa, Akane Sato, Minoru Mitsumi, Koshiro Toriumi, Michio Sorai
Physical Review B - Condensed Matter and Materials Physics 66 (11) 2002年[査読有り]
Heat capacity and Grüneisen function of negative thermal expansion compound HfW2O8
Y., Yamamura, N., Nakajima, T., Tsuji, Y., Iwasa, K., Saito, and, M. Sorai
Solid State Communications 121 2002年1月[査読有り]
Electrical properties of organic conductors at high temperature
H., Yoshino, K., Murata, Y., Yamamura, T., Tsuji, J., Yamada, S., Nakatsuji, H., Anzai, H., Nishikawa, K., Kikuchi, I., Ikemoto, and, K. Saito
Mol. Cryst. Liq. Cryst. 380 2002年1月[査読有り]
Thermodynamic Implication of the Dependence of Mesomorphic Transition Entropy on Chain-Length: Smectic A － Nematic Phase Transition
齋藤, 一弥
J. Therm. Anal. Calor. 70 (2) 2002年1月[査読有り]
Quasi-Binary Picture of Thermotropic Liquid Crystals and Its Application to Cubic Mesophases
齋藤, 一弥
Chem. Phys. Lett. 366 (1/2) 2002年1月[査読有り]
Degree of Disorder in Cubic Mesophases in Thermotropics: Thermodynamic Study of a Liquid Crystal Showing Two Cubic Mesophases
齋藤, 一弥
Phys. Rev. E 65 (3) 2002年1月[査読有り]
Low Temperature Heat Capacity and Raman Spectra of Negative Thermal Expansion Compounds ZrW₂O₈ and HfW₂O₈
齋藤, 一弥
Phys. Rev. B 66 (1) 2002年1月[査読有り]
Calorimetric Study of Halogen-Bridged MMX Chain Complex, Pt₂(n-BuCS₂)₄I
齋藤, 一弥
Phys. Rev. B 66 (11) 2002年1月[査読有り]
Thermodynamic Investigation on the Charge-Ordered Insulating State of Quasi-One Dimensional Organic System (DI-DCNQI)₂Ag
齋藤, 一弥
Phys. Rev. Lett. 88 (7) 2002年1月[査読有り]
Heat-capacity anomaly due to spin reorientation and thermodynamic functions of ErFeO3 and TmFeO3
K Saito, Y Yamamura, J Mayer, H Kobayashi, Y Miyazaki, J Ensling, P Gutlich, B Lesniewska, M Sorai
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 225 (3) 2001年4月[査読有り]
解説分子結晶の物性と分子内運動自由度
齋藤, 一弥
固体物理 36 (4) 2001年4月
27pYR-13 負の熱膨張を示すZrW_2O_8の熱容量と相転移
山村, 泰久, 中島, 典行, 辻, 利秀, 中本, 忠宏, 齋藤, 一弥, 徂徠, 道夫
日本物理学会講演概要集 56 (1) 2001年3月
熱容量２．格子振動
齋藤一弥
熱測定 28 (5) 2001年
Glass Transition in κ-(BEDT-TTF)2Cu[N(CN)2]X (X=Br and Cl)
A. Sato, H. Akutsu, K. Saito, M. Sorai
Synthetic Metals 120 2001年[査読有り]
光学的に等方性である珍しいサーモトロピック液晶の熱力学
齋藤, 一弥, 徂徠, 道夫
液晶 : 日本液晶学会誌 = Ekisho 5 (1) 2001年1月
Anomalous Lattice Heat Capacity of Orientationally Glassy Crystal of p-Chloronitrobenzene at Low Temperature
齋藤, 一弥
Solid State Commun. 118 (12) 2001年1月[査読有り]
High-Precision Detection of Heat-Capacity Anomaly Due to Spin Reorientation in TmFeO₃ and HoFeO₃
齋藤, 一弥
Solid State Commun. 120 (4) 2001年1月[査読有り]
ac Calorimetry and EPR Study on Metal-Insulator Transition and Glass Transition in an Organic Conductor with Double-Column Structure, (DIMET)₂BF₄
齋藤, 一弥
J. Phys. Soc. Jpn. 70 (6) 2001年1月[査読有り]
Thermodynamic Study of Phase Transitions in Lyotropic Liquid Crystals: Adiabatic Calorimetry on Non-Ionic Surfactant C₁₂E₆－Water System
齋藤, 一弥
J. Phys. Chem. B 105 (15) 2001年1月[査読有り]
Calorimetric study of metal-insulator transition in (DIMET)(2)I-3
K Saito, A Sato, K Kikuchi, H Nishikawa, Ikemoto, I, M Sorai
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 69 (11) 2000年11月[査読有り]
22pYP-5 Zr_<1-x>Hf_xW_2O_8の熱容量
山村, 泰久, 中島, 典行, 辻, 利秀, 岩佐, 義宏, 齋藤, 一弥, 徂徠, 道夫
日本物理学会講演概要集 55 (2) 2000年9月
Phase Behavior of Organic Superconductors kappa-(BEDT-TTF)₂Cu[N(CN)₂]X (X = Br and Cl) Studied by ac Calorimetry
齋藤, 一弥
Phys. Rev. B. 61 (6) 2000年1月[査読有り]
PAb10 異なる二つのキュービック相を発現するANBC-22の熱容量測定
新原隆司, 齋藤一弥, 沓水祥一, 矢野紳一, 祖徠道夫
日本液晶学会討論会講演予稿集 2000 2000年
Magnetic field dependent heat capacity of the molecule-based magnetic material NBu4[(FeFeIII)-Fe-II(ox)(3)] (Bu = n-C4H9+, ox = oxalate)
A Bhattacharjee, K Saito, M Sorai
SOLID STATE COMMUNICATIONS 113 (10) 2000年[査読有り]
Apparent Violation of the Third Law without a Detectable Glass Transition in Simple Molecular Solids: Calorimetric Entropy of p-Bromochlorobenzene
Y., Tozuka, H., Akutsu, Y., Yamamura, K., Saito, and, M. Sorai
Bulletin of the Chemical Society of Japan 73 2000年1月[査読有り]
Calorimetric Study on Optically Isotropic Liquid Crystals
K., Saito, A., Sato, N., Morimoto, Y., Yamamura, and, M. Sorai
Mol. Cryst. and Liq. Cryst. 347 2000年1月[査読有り]
Twist Phase Transition in Poly(p-phenylene) Oligomers: Heat Capacity of p-Quinquephenyl
齋藤, 一弥
Bull. Chem. Soc. Jpn. 73 (12) 2000年1月[査読有り]
Can the Molecule Involved in a CT Interaction Reorient Itself in the Crystal Lattice? Phase Transition and Glass Transition in trans-Stilbene－TCNQ
齋藤, 一弥
Chem. Phys. Lett. 318 (1-3) 2000年1月[査読有り]
Phase behavior of the organic superconductors and Cl) studied by ac calorimetry
Hiroki Akutsu, Kazuya Saito, Michio Sorai
Physical Review B - Condensed Matter and Materials Physics 61 (6) 2000年[査読有り]
Thermodynamic Study of a Phase Transition between the Ordered and Disordered Phases and Orientational Disorder in Crystalline p-Chloronitrobenzene
齋藤, 一弥
J. Chem. Phys. 112 (5) 2000年1月[査読有り]
Calorimetric study on the thermotropic cubic mesogen, 4 '-n-hexadecyloxy-3 '-nitrobiphenyl-4-carboxylic acid, ANBC(16)
A Sato, K Saito, M Sorai
LIQUID CRYSTALS 26 (3) 1999年3月[査読有り]
Heat Capacity of TTF-TCNQ and TSF-TCNQ
K., Saito, Y., Yamamura, H., Akutsu, M., Takeda, H., Asaoka, H., Nishikawa, I., Ikemoto, and, M. Sorai
J. Phys. Soc. Jpn. 68 (4) 1999年1月[査読有り]
Metal-Insulator, SDW and Glass Transitions in (DMET)2BF4 and (DMET)2ClO4 Studied by ac Calorimetry
H., Akutsu, K., Saito, Y., Yamamura, K., Kikuchi, H., Nishikawa, I., Ikemoto, and, M. Sorai
J. Phys. Soc. Jpn. 26 (8) 1999年1月[査読有り]
Heat Capacity of Intercalated Layered Materials FexNbS2 at Low Temperature
T., Tsuji, Y., Yamamura, H., Watanabe, K., Saito, and, M. Sorai
Journal of Thermal Analysis and Calorimetry 57 1999年1月[査読有り]
Thermodynamic metal-insulator transition in a hydrogen-bonded organic-inorganic hybrid conductor, [Pd(H_{2-cursive Greek chi}edag)(Hedag)]·TCNQ (cursive Greek chi ≈ 1/3)
K. Saito, Y. Yamamura, H. Kitagawa, D. Yoshida, T. Mitani, M. Sorai
Journal of the Physical Society of Japan 68 (11) 1999年[査読有り]
Possibility of the Isostructural Condensed States of Matter in the D Phase of ANBC and the Cubic Mesophase of BABH: Heat Capacity of 4'-n-Octadecyloxy-3'-nitrobiphenyl-4-carboxylic acid, ANBC(18)
A., Sato, Y., Yamamura, K., Saito, and, M. Sorai
Liquid Crystals 26 (8) 1999年1月[査読有り]
Glass transition in the organic superconductor with the highest T-c under ambient pressure, kappa-(ET)(2)Cu[N(CN)(2)]Br
K Saito, H Akutsu, M Sorai
SOLID STATE COMMUNICATIONS 111 (9) 1999年[査読有り]
Metal－Insulator, SDW and Glass Transitions in the Organic Conductors, (DMET)₂BF₄ and (DMET)₂ClO₄, Studied by ac Calorimetry
齋藤, 一弥
J. Phys. Soc. Jpn. 68 (6) 1999年1月[査読有り]
Thermodynamic Metal－Insulator Transition in a Hydrogen-Bonded Organic-Inorganic Hybrid Conductor, [Pd(H_2-xedag)(Hedag)].TCNQ (x = 1/3)
齋藤, 一弥
J. Phys. Soc. Jpn. 68 (11) 1999年1月[査読有り]
General Purpose Cryostat Applicable to Chopped-Light ac Calorimetry with Highly Stable Thermal Condition
SAITO, Kazuya, YAMAMURA, Yasuhisa, SORAI, Michio
熱測定 : netsu = Calorimetry and thermal analysis 25 (5) 1998年12月[査読有り]
26a-YK-11 層間化合物Fe_xNbS_2の低温熱容量
山村, 泰久, 渡辺, 裕和, 辻, 利秀, 小矢野, 幹夫, 片山, 信一, 齋藤, 一弥, 徂徠, 道夫
日本物理学会講演概要集 53 (2) 1998年9月
結晶中の分子の内部運動自由度と相挙動
山村, 泰久, 齋藤, 一弥
熱測定 : netsu = Calorimetry and thermal analysis 25 (2) 1998年4月
2A16 リオトロピック液晶ヘキサオキシエチレン-n-ドデシルエーテル/水2成分系の熱容量
西澤誠, 齋藤一弥, 徂徠道夫
日本液晶学会討論会講演予稿集 1998 1998年
Do Alkoxy Chains Behave Like a Solvent in the D Phase? DSC Study of Binary Systems, ANBC(n_C) (n_C = 8, 16 and 18) － n-Tetradecane
齋藤, 一弥
Liq. Cryst. 25 (4) 1998年1月[査読有り]
Disappearance of a Displacive Phase Transition in Crystalline Biphenyl by a Small Amount of Impurity
齋藤, 一弥
J. Phys. Soc. Jpn. 67 (5) 1998年1月[査読有り]
Distortion of Local Order Parameter Caused by Impurities in Displacive Phase Transition
齋藤, 一弥
J. Phys. Soc. Jpn. 67 (9) 1998年1月[査読有り]
Entropic Evidence of the Order-Disorder Nature of the Phase Transition in p-Terphenyl Crystal
齋藤, 一弥
J. Phys.: Condensed. Matt. 10 (15) 1998年1月[査読有り]
Heat Capacity and Thermodynamic Functions of Anhydrous 4,4'-Bipyridine
Y., Yamamura, K., Saito, and, I. Ikemoto
Netsu Sokutei 24 1997年1月[査読有り]
In-Plane Angular Effect of Magnetoresistance of Quasi-One-Dimensional Organic Metals, (DMET)₂AuBr₂ and (TMTSF)₂ClO₄
齋藤, 一弥
J. Phys. Soc. Jpn. 66 (8) 1997年1月[査読有り]
Deuterium-induced Phase Transition of Crystalline Tolane-d10
Y., Yamamura, K., Saito, H., Matsuyama, and, I. Ikemoto
Chem. Phys. Lett. 256 1996年1月[査読有り]
Heat Capacity and Thermodynamic Functions of Crystalline 4,4"'-Difluoro-p-quaterphenyl
Y., Yamamura, K., Saito, H., Saitoh, H., Matsuyama, K., Kikuchi, and, I. Ikemoto
Thermochim. Acta 287 1996年1月[査読有り]
Lattice-Dynamical Study of the Abnormally Short Bond-Length in trans-Stilbene Molecules in a Crystal
齋藤, 一弥
Bull. Chem. Soc. Jpn. 69 (4) 1996年1月[査読有り]
Field-orientation Dependence of Magnetoresistance of a Double-column Organic Conductor, (DMET)₂ClO₄, and Its Temperature Dependence
齋藤, 一弥
Synth. Metals 82 1996年1月[査読有り]
結晶中の分子運動と相転移
齋藤, 一弥, 阿竹, 徹
日本結晶学会誌 37 (1) 1995年2月
Heat Capacity Measurements and Phase Transition of Crystalline 4,4"-Difluoro-p-terphenyl
Y., Yamamura, K., Saito, H., Saitoh, H., Matsuyama, K., Kikuchi, and, I. Ikemoto
J. Phys. Chem. Solids 56 1995年1月[査読有り]
Metal-Insulator Transitions in Double-Column Salts: (DMET)₂BF₄, (DMET)₂ClO₄ and (DIMET)₂BF₄
齋藤, 一弥
Synth. Metals 72 (2) 1995年1月[査読有り]
Glass Transition Due to Freezing of Intramolecular Motion: Crystalline trans-Azobenzene and trans-Stilbene
齋藤, 一弥
J. Phys. Chem. Solids 56 (6) 1995年1月[査読有り]
The Search for a Possible Twist Phase Transition in a Biphenyl Analogue: Heat Capacity of Crystalline Tolan
齋藤, 一弥
J. Phys.: Condensed. Matt. 7 (47) 1995年1月[査読有り]
Anomalous Angular Dependence of Magnetoresistance of an Organic Superconductor, (DMET)₂I₃
齋藤, 一弥
J. Phys. Soc. Jpn. 64 (7) 1995年1月[査読有り]
固体の低温熱容量Ａｎｄｅｒｓｏｎらの理論を中心に:Andersonらの理論を中心に
白神達也, 齋藤一弥, 阿竹徹
熱測定 21 (3) 1994年
Phase Transition in Crystalline p-Polyphenyls: Heat Capacity of 4,4"'-Difluoro-p-quaterphenyl
K., Saito, Y., Yamamura, H., Saitoh, H., Matsuyama, K., Kikuchi, and, I. Ikemoto
Solid State Commun. 92 (6) 1994年1月[査読有り]
Heat Capacity and an Incommensurate Phase Transition of Crystalline Bis(4-chlorophenyl)sulfone
齋藤, 一弥
J. Chem. Thermodyn. 26 (12) 1994年1月[査読有り]
X-ray Study on Structural Phase Transitions of 4,4''-Difluoro-p-terphenyl and 4,4'''-Difluoro-p-quaterphenyl
齋藤, 一弥
Solid State Commun. 91 (2) 1994年1月[査読有り]
Phase Transition Associated with Molecular Twisting in Crystalline 4,4"-Difluoro-p-terphenyl: Displacive or Order-disorder Transition?
齋藤, 一弥, Y., Yamamura, H., Saitoh, H., Matsuyama, K., Kikuchi, and, I. Ikemoto
Solid State Commun. 87 (10) 1993年1月[査読有り]
Determination of Band-Filling in Radical Salts with Plural Types of Columns from Anisotropy
齋藤, 一弥
Synth. Metals 56 (1) 1993年1月[査読有り]
Crystal Structures of the Room Temperature Phase of 4,4"-Difluoro-p-terphenyl and 4,4"'-Difluoro-p-quaterphenyl
齋藤, 一弥
Bull. Chem. Soc. Jpn. 66 (10) 1993年1月[査読有り]
Incommensurate Crystal-Instability and a Role of Internal Degrees of Freedom in Bis(4-chlorophenyl)sulfone Molecules
齋藤, 一弥
Solid State Commun. 81 (3) 1992年1月[査読有り]
Crystal Structures and Physical Properties of DIMET Triiodides
齋藤, 一弥
Synth. Metals 52 (1) 1992年1月[査読有り]
NMR Characterization of Isomers of C₇₈, C₈₂ and C₈₄
齋藤, 一弥
Nature 357 (6374) 1992年1月[査読有り]
Crystal Structure of the Organic Metal (DMET)₂BF₄ with Two Columns along Two Crystallographic Axes
齋藤, 一弥
Bull. Chem. Soc. Jpn. 64 (1) 1991年1月[査読有り]
Improvement of Bertaut's Method for Calculating Electric Field Gradient
齋藤, 一弥
Z. Naturforsch. A 45 1990年1月[査読有り]
Low Temperature Heat Capacity of Cubic Boron Nitride
齋藤, 一弥
Jpn. J. Appl. Phys., Part 2 20 (10) 1990年1月[査読有り]
Tetramerized Structure of (DMET)₂ReO₄ and Its Apparent Metallic Behavior in Resistivity
齋藤, 一弥
Bull. Chem. Soc. Jpn. 63 (7) 1990年1月[査読有り]
Thermoelectric Power and an Order-Parameter Associated with the Phase Transition at 180 K in the Organic Metal, (DMET)₂Au(CN)₂
齋藤, 一弥
J. Phys. Soc. Jpn. 58 (11) 1989年1月[査読有り]
Phase Transition of (DMET)₂Au(CN)₂ at 180 K
齋藤, 一弥
J. Phys.: Condensed. Matt. 1 (45) 1989年1月[査読有り]
Phase Relation and Dehydration Behavior of Barium Nitrite Hydrate
齋藤, 一弥
Thermochim. Acta 127 (1-4) 1988年1月[査読有り]
Incommensurate Phase Transitions and Anomalous Lattice Heat Capacities of Biphenyl
齋藤, 一弥
Bull. Chem. Soc. Jpn. 61 (3) 1988年1月[査読有り]
Thermodynamic Studies on Order-Disorder Phase Transitions of p-Terphenyl and p-Terphenyl-d₁₄
齋藤, 一弥
Bull. Chem. Soc. Jpn. 61 (7) 1988年1月[査読有り]
Stability of a Planar Molecular Conformation in a 4,4'-Difluorobiphenyl Crystal
齋藤, 一弥
Acta Crystalligr. Sect. B 43 (3) 1987年1月[査読有り]
New Organic Superconductor, (DMET)₂Au(CN)₂
齋藤, 一弥
Chem. Lett. (5) 1987年1月[査読有り]
Superconductivity and the Possibility of Semiconductor-Metal Transition in (DMET)₂AuBr₂
齋藤, 一弥
J. Phys. Soc. Jpn. 56 (8) 1987年1月[査読有り]
On Ambient-Pressure Superconductivity in Organic Conductors: Electrical Properties of (DMET)₂I₃, (DMET)₂I₂Br and (DMET)₂IBr₂
齋藤, 一弥
J. Phys. Soc. Jpn. 56 (10) 1987年1月[査読有り]
Superconductivity in (DMET)₂AuCl₂ and (DMET)₂AuI₂
齋藤, 一弥
J. Phys. Soc. Jpn. 56 (12) 1987年1月[査読有り]
分子結晶の格子振動と分子内振動
齋藤一弥
熱測定 13 (4) 1986年
Theoretical Analysis of Heat-Flux Differential Scanning Calorimetry Based on a General Model
齋藤, 一弥
Thermochim. Acta 99 (1-4) 1986年1月[査読有り]
Baseline Drawing for the Determination of the Enthalpy of Transition in Classical DTA, Power-Compensated DSC and Heat-Flux DSC
齋藤, 一弥
Thermochim. Acta 104 (1-4) 1986年1月[査読有り]
Thermodynamic Studies of p-Polyphenyls: Heat Capacity of 4,4'-Difluorobiphenyl
齋藤, 一弥
J. Chem. Thermodyn. 18 (5) 1986年1月[査読有り]
Molar Heat Capacity and Thermodynamic Properties of p-Quaterphenyl
齋藤, 一弥
J. Chem. Thermodyn. 17 (6) 1985年1月[査読有り]
Crossover of the Low Temperature Heat Capacities of Biphenyl and p-Terphenyl
齋藤, 一弥
Chem. Lett. (4) 1984年1月[査読有り]
Low Temperature Heat Capacities of Biphenyl and Biphenyl-d₁₀
齋藤, 一弥
Chem. Lett. (4) 1983年1月[査読有り]
受賞
▼▲
2023年5月
ポーランド科学アカデミー核物理学研究所名誉教授
2016年9月
日本液晶学会日本液晶学会業績賞熱力学的手法による液晶構造の解明
2012年8月
日本熱測定学会日本熱測定学会学会賞
2011年6月
カロリメトリー会議 J.J. クリステンセン記念賞
書籍等出版物
▼▲
Gibbs Energy and Helmholtz Energy Liquids, Solution and Vapours
Saito, Kazuya (範囲:Stability of Real Liquid Crystals)
化学便覧基礎編改訂6版
齋藤, 一弥
Chemical Physics of Molecular Condensed Matter
Saito,Kazuya (担当:単著)
現代化学序説
齋藤,一弥 (担当:単著)
日本の結晶学(II) －輝かしき発展－
齋藤,一弥 (担当:分担執筆, 範囲:結晶中の分子運動の相関)
熱分析
齋藤,一弥, 森川淳子 (担当:分担執筆, 範囲:熱分析)
熱量測定・熱分析ハンドブック第2版
日本熱測定学会編, 編集委員長, 齋藤一弥, 齋藤, 一弥 (担当:編集)
Comprehensive Handbook of Calorimetry and Thermal Analysis
Ed, by The Japan, Society of Calorimetry, Thermal, Analysis, Editor-in-chief, Michio SORAI, K., Saito, Executive editor, 齋藤, 一弥 (担当:編集)
競争的資金等の研究課題
▼▲
低分子液晶におけるジャイロイド構造形成の分子論の確立
科学研究費助成事業
研究期間: 2021年4月 - 2024年3月代表者: 齋藤一弥, 山村泰久
熱伝導下における一次転移：新しい現象の同定と熱力学の拡張
科学研究費助成事業
研究期間: 2020年4月 - 2023年3月代表者: 佐々真一, 湯川諭, 齋藤一弥, 中川尚子
ジャイロイド構造形成の動的分子論の探究
科学研究費助成事業
研究期間: 2020年4月 - 2022年3月代表者: 齋藤一弥
液晶物質の結晶化とガラス転移：負圧から高圧まで
科学研究費助成事業
研究期間: 2020年4月 - 2021年3月代表者: 齋藤一弥, ROZWADOWSKI TOMASZ
液晶物質の結晶化とガラス転移：負圧から高圧まで
科学研究費助成事業
研究期間: 2018年11月 - 2020年3月代表者: 齋藤一弥, ROZWADOWSKI TOMASZ
球形分子会合体からなる液体の構造とガラス転移
科学研究費助成事業
研究期間: 2016年4月 - 2018年3月代表者: 齋藤一弥
擬二成分描像に基づくサーモトロピック液晶の構造とダイナミクスの研究
科学研究費助成事業
研究期間: 2014年4月 - 2017年3月代表者: 齋藤一弥, 菱田真史, 山村泰久
実在モデル系としての球形分子会合体からなる液体のガラス転移
科学研究費助成事業
研究期間: 2014年4月 - 2016年3月代表者: 齋藤一弥
定常状態熱力学の検証を目指した２相共存温度の非平衡度依存性の精密測定
科学研究費助成事業
研究期間: 2012年4月 - 2015年3月代表者: 齋藤一弥, 山村泰久, 菱田真史
サーモトロピック液晶とリオトロピック液晶の統一的理解に向けて
科学研究費助成事業
研究期間: 2010年 - 2012年代表者: 齋藤一弥, 山村泰久, 菱田真史
アルキル鎖のダイナミクスとイオン液体の安定性
科学研究費助成事業
研究期間: 2008年 - 2009年代表者: 齋藤一弥, 山村泰久, 清水由隆
サーモトロピック液晶に特異的なIm3mキュービック相
科学研究費助成事業
研究期間: 2007年 - 2008年代表者: 齋藤一弥
異方性固体の反応速度論
科学研究費助成事業
研究期間: 2006年 - 2007年代表者: 齋藤一弥, 山村泰久
有機物質中の分子運動と相転移
科学研究費助成事業
研究期間: 2005年 - 2006年代表者: 齋藤一弥, PELKA Robert
ナノ空間を利用したサーモクロミズムの機構解明
科学研究費助成事業
研究期間: 2005年 - 2005年代表者: 齋藤一弥, 齋藤英樹, 高橋央宜, 山村泰久
熱力学安定状態としての三重周期極小曲面の形成機構
科学研究費助成事業
研究期間: 2003年 - 2005年代表者: 齋藤一弥, 宮崎裕司
ナノカロリメトリーの開発と応用
科学研究費助成事業
研究期間: 2002年 - 2002年代表者: 徂徠道夫, 宇治進也, 齋藤一弥, 阿竹徹, 中澤康浩, 川路均
光学的に等方性の液晶の熱物性
科学研究費助成事業
研究期間: 1999年 - 2002年代表者: 徂徠道夫, 宮崎裕司, 齋藤一弥
結晶中に広がった非局在電子系の物性熱力学
科学研究費助成事業
研究期間: 2000年 - 2000年代表者: 齋藤一弥, 中澤康浩
非局在電子系分子集合体の物性熱力学
科学研究費助成事業
研究期間: 1999年 - 1999年代表者: 齋藤一弥
秩序-無秩序型と変位型の中間的性質を示す構造相転移に対するランダムネスの効果
科学研究費助成事業
研究期間: 1997年 - 1998年代表者: 齋藤一弥
ソフトマターの凝集機構と高次構造
研究期間: 1996年4月
フッ素置換p-ポリフェニルの構造相転移
科学研究費助成事業
研究期間: 1991年 - 1991年代表者: 齋藤一弥
分子性結晶BCPSのインコメンシュレート相転移の熱力学的研究
科学研究費助成事業
研究期間: 1989年 - 1989年代表者: 齋藤一弥
有機伝導体の電気的性質に及ぼす構造相転移の影響
科学研究費助成事業
研究期間: 1988年 - 1988年代表者: 齋藤一弥
顕微反射分光法による有機伝導体の赤外および遠赤外スペクトルの研究
科学研究費助成事業
研究期間: 1986年 - 1988年代表者: 池本勲, 齋藤一弥, 菊地耕一
伝導性高分子錯体-修飾フタロシアニンー合成と物性
科学研究費助成事業
研究期間: 1987年 - 1987年代表者: 池本勲, 齋藤一弥, 菊地耕一
高伝導性を示す有機金属化合物錯体の電子状態と物性
科学研究費助成事業
研究期間: 1987年 - 1987年代表者: 池本勲, 齋藤一弥, 菊地耕一
有機／低次元伝導体の物性
研究期間: 1987年1月
結晶中の分子運動と相転移
研究期間: 1986年4月

	氏名	Manussada Ratanasak
	Name	Manussada Ratanasak
	所属
	所属研究科/学類
	職名	研究員
	研究テーマ	Catalyst Design, QSAR/QSPR, DFT Calcula2ons, QM/MM, Reac2on Mechanism
	関連リンク
	Email	manussadaccs.tsukuba.ac.jp

経歴
2016年3月

Ph.D. Program in Nanoscience and Technology (Interna2onal Program), Graduate School, Chulalongkorn University, Bangkok, Thailand
2016年4月
-
2024年4月
Hasegawa Group, Ins2tute for Catalysis, Hokkaido University, Japan Postdoctoral Researcher
論文
▼▲
Asymmetric Dehydrative Cyclization of Allyl Alcohol to Cyclic Ether Using Chiral Brønsted Acid/CpRu(II) Hybrid Catalysts: A DFT Study of the Origin of Enantioselectivity
Manussada Ratanasak , Shinji Tanaka , Masato Kitamura , Jun-Ya Hasegawa
J. Org. Chem.
Mechanism of BPh3 -Catalyzed N-Methylation of Amines with CO2 and Phenylsilane: Cooperative Activation of Hydrosilane
Manussada Ratanasak, Takumi Murata, Taishin Adachi, Jun-Ya Hasegawa, Tadashi Ema
Design and prediction of high potent ansa-zirconocene catalyst for olefin polymerizations: combined DFT calculations and QSPR approach
Manussada Ratanasak, Jun-ya Hasegawa and Vudhichai Parasuk
New Journal of Chemistry
Roles of Salicylate Donors in Enhancement of Productivity and Isotacticity of Ziegler-Natta Catalyzed Propylene Polymerization
Manussada Ratanasak,Jun-ya Hasegawa and Vudhichai Parasuk
Polymers
Aluminum porphyrins with quaternary ammonium halides as catalysts for copolymerization of cyclohexene oxide and CO2: metal–ligand cooperative catalysis
Jingyuan Deng, Manussada Ratanasak, Yuma Sako, Hideki Tokuda, Chihiro Maeda, Jun-ya Hasegawa, Kyoko Nozaki and Tadashi Ema
Chemical Science

	氏名	広川貴次
	Name	HIROKAWA Takatsugu
	所属	医学医療系
	所属研究科/学類
	職名	教授（共同研究員）
	研究テーマ
	関連リンク
	Email

	氏名	吉野龍ノ介
	Name	YOSHINO Ryunosuke
	所属	医学医療系
	所属研究科/学類
	職名	助教（共同研究員）
	研究テーマ	分子シミュレーションを用いた薬理活性化合物の探索、及び構造最適化
	関連リンク
	Email

分子進化分野

	氏名	稲垣祐司
	Name	INAGAKI Yuji
	所属
	所属研究科/学類	生命環境科学研究科/生命環境学群生物学類
	職名	教授/部門主任
	研究テーマ	真核生物の分子系統解析・生物種間での遺伝子水平移動・立体構造と分子進化情報を組み合わせたタンパク質の機能解析・分子系統解析における各種アーティファクトの解析
	関連リンク	TRIOS researchmap
	Email	yujiccs.tsukuba.ac.jp

研究キーワード
経歴
2016年4月
-
現在
筑波大学計算科学研究センター教授
論文
▼▲
Dinotoms possess two evolutionary distinct autophagy-related ubiquitin-like conjugation systems.
Yazaki, Euki, Uehara, Tadaaki, Sakaoto, Hirokazu, Inagaki, Yuji
Protist 175 (6) 2024年10月[査読有り]
新奇DNAポリメラーゼrdxPolAは、古のミトコンドリアDNA維持装置の遺産か？
原田亮, 稲垣, 祐司
藻類 72 (2) 2024年7月[査読有り]
Convergent reductive evolution of cyanobacteria in symbiosis with Dinophysiales dinoflagellates
Takuro Nakayama, Mami Nomura, Akinori Yabuki, Kogiku Shiba, Kazuo Inaba, Yuji Inagaki
Scientific Reports 14 (1) 2024年6月[査読有り]
Gleaning Euglenozoa-specific DNA polymerases in public single-cell transcriptome data
Harada, Ryo, Inagaki, Yuji
PROTIST 174 (6) 2023年12月[査読有り]
Transcriptome data sets of free-living diplomonads, Treponema sp, and Hexamita sp.
Kume, Keitaro, Tsubasa, Gen, Kazuki, Abe, Hiroshi, Komatsuzaki, Euki, Yazaki, Goro, Tanifuji, Ryoma, Kamikawa, Inagaki, Yuji, Hashimoto, Tetsuo
MICROBIOLOGY RESOURCE ANNOUNCEMENTS 12 (11) 2023年11月[査読有り]
Encyclopaedia of family A DNA polymerases localized in organelles: Evolutionary contribution of diverse bacteria including the proto-mitochodrion.
Harada, Ryo, Hirakawa, Yoshihisa, Yabuki, Akinori, Kim, Eunsoo, Yazaki, Euki, Kamikawa, Ryoma, Kentaro, Nakano, Elias, Marek, Inagaki, Yuji
bioRχiv 41 (2) 2023年8月
AtLASS: A scheme for end-to-end prediction of splice sites using attention-based bi-LSTM.
Harada, Ryo, Kume, Keitaro, Horie, Kazumasa, Nakayama, Takuro, Inagaki, Yuji, Amagasa, Toshiyuki
IPSJ Transactions on Bioinformatics 16 2023年7月[査読有り]
遺伝子水平伝播が支配するオルガネラ局在ファミリーA DNAポリメラーゼの進化
原田亮, 稲垣, 祐司
月刊細胞 55 (6) 2023年4月
Fascinating strategies of marine organisms to cope with coming pollutant: Titanium dioxide nanoparticles.
Ishitani, Yoshiyuki, Ciacci, Caterina, Ujiié, Yurika, Tame, Akihiro, Tiboni, Mattia, Tanifuji, Goro, Inagaki, Yuji, Frontalini, Fabrizio
ENVIRONMENTAL POLLUTION 330 2023年4月[査読有り]
Draft genome sequence of Aduncisulcus paluster, a free-living microaerophilic eukaryote belonging to Fornicata.
Ikuko, Yuyama, Kume, Keitaro, Tamura, Takumi, Inagaki, Yuji, Hashimoto, Tetsuo
Microbiology Resource Announcements 12 (2) 2023年2月[査読有り]
Microheliella maris possesses the most gene-rich mitochondrial genomes in Diaphoretickes.
Yazaki, Euki, Yabuki, Akinori, Nishimura, Yuki, Shiratori, Takashi, Inagaki, Yuji
Frontiers in Ecology and Evolution 10 2022年12月[査読有り]
A novel structural maintenance of chromosomes (SMC)-related protein family specific to Archaea
Yoshinaga, Mari, Nakayama, Takuro, Inagaki, Yuji
Frontiers in Microbiology 13 2022年8月[査読有り]
Comparative Plastid Genomics of Green-Colored Dinoflagellates Unveils Parallel Genome Compaction and RNA Editing
Eriko, Matsuo, Kounosuke, Morita, Takuro, Nakayama, Yazaki, Euki, Chihiro, Sarai, Kazuya, Takahashi, Mitsunori, Iwataki, Inagaki, Yuji
FRONTIERS IN PLANT SCIENCE 13 2022年7月[査読有り]
The closest relative of Archaeplastida is revealed by phylogenomic analyses that include Microheliella maris.
Yazaki, Euki, Yabuki, Akinori, Imaizumi, Ayaka, Kume, Keitaro, Hashimoto, Tetsuo, Inagaki, Yuji
OPEN BIOLOGY 12 (4) 2022年4月[査読有り]
Ubiquity and origins of structural maintenance of chromosomes (SMC) proteins in eukaryotes
Yoshinaga, Mari, Inagaki, Yuji
Genome Biology and Evolution 13 (12) 2021年12月[査読有り]
Phylogenomics invokes the clade housing Cryptista, Archaeplastida, and Microheliella maris.
Yazaki, Euki, Yabuki, Akinori, Imaizumi, Ayaka, Kume, Keitaro, Hashimoto, Tetsuo, Inagaki, Yuji
bioRχiv 2021年8月
Signs of the plastid: Enzymes involved in plastid-localized metabolic pathways in a eugregarine species
Yazaki, Euki, Miyata, Ryosuke, Chikami, Yasuhiko, Harada, Ryo, Kawakubo, Takashi, Tanifuji, Goro, Nakayama, Takuro, Yahata, Kensuke, Hashimoto, Tetsuo, Inagaki, Yuji
Parasitology International 83 2021年8月[査読有り]
Phage origin of mitochondrion-localized family A DNA polymerases in kinetoplastids and diplonemids.
Ryo, Harada, Inagaki, Yuji
Genome Biology and Evolution 2021年1月[査読有り]
Experimental analysis of diurnal variations in humic-like fluorescent dissolved organic matters in surface seawater.
Omori, Yuko, Saeki, AKira, Wada, Shigeki, Inagaki, Yuji, Hama, Takeo
Frontiers in Marine Science 7 2020年10月[査読有り]
Barthelonids represent a deep-branching matamonad clade with mitochondrion-related organelles predicted to generate no ATP.
Euki, Yazaki, Kume, Keitaro, Takashi, Shiratori, Yana, Eglit, Goro, Tanifuji, Ryo, Harada, Alastair, Simpson, Ken-ichiro, Ishida, Tetsuo, Hashimoto, Inagaki, Yuji
Proceedings of the Royal Society B 287 (1934) 2020年9月[査読有り]
Putative genome features of relic green alga-derived nuclei in dinoflagellates and future perspectives as model organisms
Takuro Nakayama, Kazuya Takahashi, Ryoma Kamikawa, Mitsunori Iwataki, Yuji Inagaki, Goro Tanifuji
Communicative & Integrative Biology 13 (1) 2020年6月[査読有り]
Mitochondrial genomes of Hemiarma marina and Leucocryptos marina revised the evolution of cytochrome c maturation in Cryptista.
Yuki Nishimura, Keitaro Kume, Keito Sonehara, Goro Tanifuji, Takashi Shiratori, Ken-ichiro Ishida, Tetsuo Hashimoto, Yuji Inagaki, Moriya Ohkuma
Frontiers in Ecology and Evolution 2020年5月[査読有り]
Inventory and evolution of mitochondrion-localized family A DNA polymerases in Euglenozoa.
Ryo Harada, Yoshihisa Hirakawa, Akinori Yabuki, Yuichiro Kashiyama, Moe Maruyama, Ryo Onuma, Petr Soukal, Shinya Miyagishima, Vladimir Hampl, Goro Tanifuji, Yuji Inagaki
Pathogens 2020年4月[査読有り]
Dinoflagellates with relic endosymbiont nuclei as models for elucidating organellogenesis.
Chihiro Sarai, Goro Tanifuji, Takuro Nakayama, Ryoma Kamikawa, Kazuya Takahashi, Euki Yazaki, Eriko Matsuo, Hideaki Miyashita, Ken-ichro Ishida, Mitsunori Iwataki, Yuji Inagaki
Proceedings of the National Academy of Sciences of the United States of America 117 (10) 2020年3月[査読有り]
Comparative plastid genomics of Cryptomonas species reveals fine-scale genomic responses to loss of photosynthesis.
Tanifuji, Goro, Kamikawa, Ryoma, Moore, Christa E, Mills, Tyler, Onodera, Naoko T, Kashiyama, Yuichiro, Archibald, John M, Inagaki, Yuji, Hashimoto, Tetsuo
Genome Biology and Evolution 12 (2) 2020年2月[査読有り]
Large DNA virus promoted the endosymbiotic evolution to make a photosynthetic eukaryote
Matsuo, Mitsuhiro, Katahata, Atsushi, Tchikawa, Makoto, Minakuchi, Yohei, Noguchi, Hideki, Toyoda, Atsushi, Fujiyama, Asao, Suzuki, Yutaka, Hata, Takayuki, Satoh, Soichirou, Nakayama, Takuro, Kamkawa, Ryoma, Nomura, Mami, Inagaki, Yuji, Ishida, Ken-ichiro, Obokata, Junichi
bioRχiv 2019年10月
Single-cell genomics unveiled a cryptic cyanobacterial lineage with a worldwide distribution hidden by a dinoflagellate host
Takuro, Nakayama, Mami, Nomura, Yoshihito, Takano, Tanifuji, Goro, Kogiku, Shiba, Kazuo, Inaba, Inagaki, Yuji, Masakado, Kawata
Proceedings of the National Academy of Science of the United States of America 116 (32) 2019年6月[査読有り]
In silico strcutral modelling and analysis of elongation factor 1alpha and elongation factor-like proteins.
Kotaro, Sakamoto, Megumi, Kayanuma, Inagaki, Yuji, Tetsuo, Hashimoto, Yasuteru, Shigeta
ACS Omega 4 (4) 2019年4月[査読有り]
Horizontally-acquired genetic elements in the mitochondrial genome of a centrohelid Marophrys sp. SRT127.
Yuki, Nishimura, Takashi, Shiratori, Kenichro, Ishida, Tetsuo, Hashimoto, Moriya, Ohkuma, Inagaki, Yuji
Scientific Reports 9 2019年3月[査読有り]
Extensive molecular tinkering in the evolution of the membrane attachment mode of the Rheb GTPase
Kristína Záhonová, Romana Petrželková, Matus Valach, Euki Yazaki, Denis V. Tikhonenkov, Anzhelika Butenko, Jan Janouškovec, Štěpánka Hrdá, Vladimír Klimeš, Gertraud Burger, Yuji Inagaki, Patrick J. Keeling, Vladimír Hampl, Pavel Flegontov, Vyacheslav Yurchenko, Marek Eliáš
Scientific Reports 8 (1) 2018年12月[査読有り]
Fates of evolutionarily distinct, plastid-type glyceraldehyde 3-phosphate dehydrogenase genes in kareniacean dinoflagellates.
Ryoma, Kamikawa, Euki, Yazaki, Michiru, Tahara, Takaya, Sakura, Matsuo, Eriko, Kisaburo, Nagamune, Tetsuo, Hashimoto, Inagaki, Yuji
Journal of Eukaryotic Microbiology 65 (6) 2018年9月[査読有り]
Patterns in evolutionary origins of heme, chlorophyll a and isopentenyl diphosphate biosynthetic pathways suggest non-photosynthetic periods prior to plastid replacements in dinoflagellates.
Eriko, Matsuo, Inagaki, Yuji
PeerJ 6 2018年7月[査読有り]
Characterization of spliced leader trans-splicing in a photosynthetic rhizarian amoeba, Paulinella micropora, and its possible role in functional gene transfer
Mitsuhiro Matsuo, Atsushi Katahata, Soichirou Satoh, Motomichi Matsuzaki, Mami Nomura, Ken-ichiro Ishida, Yuji Inagaki, Junichi Obokata
PLOS ONE 13 (7) 2018年7月[査読有り]
The draft genome of Kipferlia bialata reveals reductive genome evolution in fornicate parasites
Goro Tanifuji, Shun Takabayashi, Keitaro Kume, Mizue Takagi, Takuro Nakayama, Ryoma Kamikawa, Yuji Inagaki, Tetsuo Hashimoto
PLoS ONE 13 (3) 2018年3月[査読有り]
Phylogenomics Places Orphan Protistan Lineages in a Novel Eukaryotic Super-Group
Matthew W Brown, Aaron A Heiss, Ryoma Kamikawa, Yuji Inagaki, Akinori Yabuki, Alexander K Tice, Takashi Shiratori, Ken-Ichiro Ishida, Tetsuo Hashimoto, Alastair G. B. Simpson, Andrew J. Roger
Genome Biology and Evolution 10 (2) 2018年2月[査読有り]
Genomic divergence within non-photosynthetic cyanobacterial endosymbionts in rhopalodiacean diatoms
Takuro Nakayama, Yuji Inagaki
SCIENTIFIC REPORTS 7 2017年10月[査読有り]
Genome sequencing reveals metabolic and cellular interdependence in an amoeba-kinetoplastid symbiosis
Goro Tanifuji, Ugo Cenci, Daniel Moog, Samuel Dean, Takuro Nakayama, Vojtech David, Ivan Fiala, Bruce A. Curtis, Shannon J. Sibbald, Naoko T. Onodera, Morgan Colp, Pavel Flegontov, Jessica Johnson-MacKinnon, Michael McPhee, Yuji Inagaki, Tetsuo Hashimoto, Steven Kelly, Keith Gull, Julius Lukes, John M. Archibald
SCIENTIFIC REPORTS 7 2017年9月[査読有り]
A Non-photosynthetic Diatom Reveals Early Steps of Reductive Evolution in Plastids
Ryoma Kamikawa, Daniel Moog, Stefan Zauner, Goro Tanifuji, Ken-Ichiro Ishida, Hideaki Miyashita, Shigeki Mayama, Tetsuo Hashimoto, Uwe G. Maier, John M. Archibald, Yuji Inagaki
MOLECULAR BIOLOGY AND EVOLUTION 34 (9) 2017年9月[査読有り]
Organelles that illuminate the origins of Trichomonas hydrogenosomes and Giardia mitosomes
Michelle M. Leger, Martin Kolisko, Ryoma Kamikawa, Courtney W. Stairs, Keitaro Kume, Ivan Cepicka, Jeffrey D. Silberman, Jan O. Andersson, Feifei Xu, Akinori Yabuki, Laura Eme, Qianqian Zhang, Kiyotaka Takishita, Yuji Inagaki, Alastair G. B. Simpson, Tetsuo Hashimoto, Andrew J. Roger
NATURE ECOLOGY & EVOLUTION 1 (4) 2017年4月[査読有り]
Global Kinetoplastea phylogeny inferred from a large-scale multigene alignment including parasitic species for better understanding transitions from a free-living to a parasitic lifestyle
Euki Yazaki, Sohta A. Ishikawa, Keitaro Kume, Akira Kumagai, Takashi Kamaishi, Goro Tanifuji, Tetsuo Hashimoto, Yuji Inagaki
GENES & GENETIC SYSTEMS 92 (1) 2017年2月[査読有り]
Global kinetoplastea phylogeny inferred from a large-scale multigene alignment including parasitic species for better understanding transitions from a free-living to a parasitic lifestyle
Euki Yazaki, Sohta A. Ishikawa, Keitaro Kume, Akira Kumagai, Takashi Kamaishi, Goro Tanifuji, Tetsuo Hashimoto, Yuji Inagaki
Genes and Genetic Systems 92 (1) 2017年[査読有り]
Mitochondrial Genome of Palpitomonas bilix: Derived Genome Structure and Ancestral System for Cytochrome c Maturation
Yuki Nishimura, Goro Tanifuji, Ryoma Kamikawa, Akinori Yabuki, Tetsuo Hashimoto, Yuji Inagaki
GENOME BIOLOGY AND EVOLUTION 8 (10) 2016年10月[査読有り]
Protein folding and evolution
Harada,Ryuhei, Inagaki,Yuji, Yasuteru,Shigeta
Reference Module in Materials Science and Materials Engineering 2016年6月[査読有り]
Ungulate malaria parasites
Thomas J. Templeton, Masahito Asada, Montakan Jiratanh, Sohta A. Ishikawa, Sonthaya Tiawsirisup, Thillaiampalam Sivakumar, Boniface Namangala, Mika Takeda, Kingdao Mohkaew, Supawan Ngamjituea, Noboru Inoue, Chihiro Sugimoto, Yuji Inagaki, Yasuhiko Suzuki, Naoaki Yokoyama, Morakot Kaewthamasorn, Osamu Kaneko
SCIENTIFIC REPORTS 6 2016年3月[査読有り]
共生体由来オルガネラにまつわるエトセトラ．
稲垣,祐司
生物の科学遺伝 70 (2) 2016年3月
シアノバクテリアと真核藻類の細胞統合―「窒素固定オルガネラ」へ続く道？
中山卓郎, 稲垣, 祐司
生物の科学遺伝 70 (2) 2016年3月
Proposal of a Twin Aarginine Translocator System-Mediated Constraint against Loss of ATP Synthase Genes from Nonphotosynthetic Plastid Genomes (vol 32, pg 2598, 2015)
Ryoma Kamikawa, Goro Tanifuji, Sohta A. Ishikawa, Ken-Ichiro Ishii, Yusei Matsuno, Naoko T. Onodera, Ken-Ichiro Ishida, Tetsuo Hashimoto, Hideaki Miyashita, Shigeki Mayama, Yuji Inagaki
MOLECULAR BIOLOGY AND EVOLUTION 33 (1) 2016年1月[査読有り]
A system for phylogenetic analyses over alignments of next generation sequence data
Yuki Nishimura, Toshiyuki Amagasa, Yuji Inagaki, Tetsuo Hashimoto, Hiroyuki Kitagawa
PROCEEDINGS OF 2016 10TH INTERNATIONAL CONFERENCE ON COMPLEX, INTELLIGENT, AND SOFTWARE INTENSIVE SYSTEMS (CISIS) 2016年[査読有り]
Metabolic Capacity of Mitochondrion-related Organelles in the Free-living Anaerobic Stramenopile Cantina marsupialis
Fumiya Noguchi, Shigeru Shimamura, Takuro Nakayama, Euki Yazaki, Akinori Yabuki, Tetsuo Hashimoto, Yuji Inagaki, Katsunori Fujikura, Kiyotaka Takishita
PROTIST 166 (5) 2015年11月[査読有り]
Proposal of a Twin Aarginine Translocator System-Mediated Constraint against Loss of ATP Synthase Genes from Nonphotosynthetic Plastid Genomes
Ryoma Kamikawa, Goro Tanifuji, Sohta A. Ishikawa, Ken-Ichiro Ishii, Yusei Matsuno, Naoko T. Onodera, Ken-Ichiro Ishida, Tetsuo Hashimoto, Hideaki Miyashita, Shigeki Mayama, Yuji Inagaki
MOLECULAR BIOLOGY AND EVOLUTION 32 (10) 2015年10月[査読有り]
Multiple conversion between the genes encoding bacterial class-I release factors
Sohta A. Ishikawa, Ryoma Kamikawa, Yuji Inagaki
SCIENTIFIC REPORTS 5 2015年8月[査読有り]
Morphological Identities of Two Different Marine Stramenopile Environmental Sequence Clades: Bicosoeca kenaiensis (Hilliard, 1971) and Cantina marsupialis (Larsen and Patterson, 1990) gen. nov., comb. nov.
Naoji Yubuki, Tomas Panek, Akinori Yabuki, Ivan Cepicka, Kiyotaka Takishita, Yuji Inagaki, Brian S. Leander
JOURNAL OF EUKARYOTIC MICROBIOLOGY 62 (4) 2015年7月[査読有り]
The Mitochondrial Genomes of a Myxozoan Genus Kudoa Are Extremely Divergent in Metazoa
Fumihiko Takeuchi, Tsuyoshi Sekizuka, Yumiko Ogasawara, Hiroshi Yokoyama, Ryoma Kamikawa, Yuji Inagaki, Tomoyoshi Nozaki, Yoshiko Sugita-Konishi, Takahiro Ohnishi, Makoto Kuroda
PLOS ONE 10 (7) 2015年7月[査読有り]
Plastid Genome-Based Phylogeny Pinpointed the Origin of the Green-Colored Plastid in the Dinoflagellate Lepidodinium chlorophorum
Ryoma Kamikawa, Goro Tanifuji, Masanobu Kawachi, Hideaki Miyashita, Tetsuo Hashimoto, Yuji Inagaki
GENOME BIOLOGY AND EVOLUTION 7 (4) 2015年4月[査読有り]
Multiple losses of photosynthesis in Nitzschia (Bacillariophyceae)
Ryoma Kamikawa, Naoji Yubuki, Masaki Yoshida, Misaka Taira, Noriaki Nakamura, Ken-ichiro Ishida, Brian S. Leander, Hideaki Miyashita, Tetsuo Hashimoto, Shigeki Mayama, Yuji Inagaki
PHYCOLOGICAL RESEARCH 63 (1) 2015年1月[査読有り]
Genome evolution triggered by acquisition of an endosymbiotic partner
Yuji Inagaki
GENES & GENETIC SYSTEMS 89 (6) 2014年12月
Complete genome of a nonphotosynthetic cyanobacterium in a diatom reveals recent adaptations to an intracellular lifestyle
Takuro Nakayama, Ryoma Kamikawa, Goro Tanifuji, Yuichiro Kashiyama, Naohiko Ohkouchi, John M. Archibald, Yuji Inagaki
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 111 (31) 2014年8月[査読有り]
Non-Homogeneous置換モデルに基づく進化系統樹推測のMPI/OpenMP HYBRID並列化: 大規模計算システム向けプログラムの開発と性能評価
石川,奏太, 中尾,昌広, 稲垣,祐司, 橋本,哲男, 佐藤,三久
情報処理学会論文誌. コンピューティングシステム 7 (3) 2014年8月[査読有り]
Secondary loss of a cis-spliced intron after the diversification of Giardia intestinalis assemblages.
Ryoma Kamikawa, Yuji Inagaki, Tetsuo Hashimoto
BMC Research Notes 7 2014年7月[査読有り]
Secondary loss of a cis-spliced intron during the divergence of Giardia intestinalis assemblages
Ryoma Kamikawa, Yuji Inagaki, Tetsuo Hashimoto
BMC Research Notes 7 (1) 2014年6月[査読有り]
An intronic open reading frame was released from one of group II introns in the mitochondrial genome of the haptophyte Chrysochromulina sp. NIES-1333.
Yuki Nishimura, Ryoma Kamikawa, Tetsuo Hashimoto, Yuji Inagaki
Mobile Genetic Elements 4 (1) 2014年5月[査読有り]
An intronic open reading frame was released from one of group II introns in the mitochondrial genome of the haptophyte Chrysochromulina sp. NIES-1333.
Yuki Nishimura, Ryoma Kamikawa, Tetsuo Hashimoto, Yuji Inagaki
Mobile genetic elements 4 2014年
Gene Content Evolution in Discobid Mitochondria Deduced from the Phylogenetic Position and Complete Mitochondrial Genome of Tsukubamonas globosa
Ryoma Kamikawa, Martin Kolisko, Yuki Nishimura, Akinori Yabuki, Matthew W. Brown, Sohta A. Ishikawa, Ken-ichiro Ishida, Andrew J. Roger, Tetsuo Hashimoto, Yuji Inagaki
GENOME BIOLOGY AND EVOLUTION 6 (2) 2014年[査読有り]
Parallel re-modeling of EF-1α function in eukaryotic evolution: Divergent, low-expressed EF-1α genes co-occur with EFL genes in diverse distantly related eukaryotes.
Ryoma,Kamikawa, Matthew,W Brown, Yuki,Nishimura, Yoshihiko,Sako, Aaron,A Heiss, Naoji,Yubuki, Ryan,Gawryluk, Alastair,GB Simpson, Andrew,J Roger, Tetsuo,Hashimoto, Yuji,Inagaki
BMC Evolutionary Biology 13 2013年6月[査読有り]
Identificatio of a bacteria-like ferrochelatase gene in Strongyloides venezuelensis, an animal parasitic nematode.
Nagayasu, E, Ishikawa, S, Taketani, S, Ooka, T, Chakraborty, G, Yoshida, A, Inagaki, Y, Hayashi, T, Maruyama, H
PLoS One 8 (3) 2013年[査読有り]
Prasinoxanthin is absent in the green-colored dinoflagellate Lepidodinium chlorophorum strain NIES-1868: pigment composition and 18S rRNA phylogeny
Takuya Matsumoto, Masanobu Kawachi, Hideaki Miyashita, Yuji Inagaki
JOURNAL OF PLANT RESEARCH 125 (6) 2012年11月[査読有り]
Evolution of Elongation Factor-Like (EFL) Protein in Rhizaria is Revised by Radiolarian EFL Gene Sequences
Yoshiyuki Ishitani, Ryoma Kamikawa, Akinori Yabuki, Masashi Tsuchiya, Yuji Inagaki, Kiyotaka Takishita
JOURNAL OF EUKARYOTIC MICROBIOLOGY 59 (4) 2012年7月[査読有り]
Multigene Phylogenies of Diverse Carpediemonas-like Organisms Identify the Closest Relatives of 'Amitochondriate' Diplomonads and Retortamonads
Kiyotaka Takishita, Martin Kolisko, Hiroshi Komatsuzaki, Akinori Yabuki, Yuji Inagaki, Ivan Cepicka, Pavla Smejkalová, Jeffrey D. Silberman, Tetsuo Hashimoto, Andrew J. Roger, Alastair G.B. Simpson
Protist 163 (3) 2012年5月[査読有り]
Separate Origins of Group I Introns in Two Mitochondrial Genes of the Katablepharid Leucocryptos marina
Yuki Nishimura, Ryoma Kamikawa, Tetsuo Hashimoto, Yuji Inagaki
PLOS ONE 7 (5) 2012年5月[査読有り]
RY-Coding and Non-Homogeneous Models Can Ameliorate the Maximum-Likelihood Inferences From Nucleotide Sequence Data with Parallel Compositional Heterogeneity
Sohta A. Ishikawa, Yuji Inagaki, Tetsuo Hashimoto
EVOLUTIONARY BIOINFORMATICS 8 2012年[査読有り]
An Asynchronous Parallel Genetic Algorithm for the Maximum Likelihood Phylogenetic Tree Search
Miwako Tsuji, Mitsuhisa Sato, Akifumi S. Tanabe, Yuji Inagaki, Tetsuo Hashimoto
2012 IEEE CONGRESS ON EVOLUTIONARY COMPUTATION (CEC) 2012 2012年[査読有り]
Multigene phylogenetic analyses including diverse radiolarian species support the "Retaria" hypothesis - The sister relationship of Radiolaria and Foraminifera
Yoshiyuki Ishitani, Sohta A. Ishikawa, Yuji Inagaki, Masashi Tsuchiya, Kozo Takahashi, Kiyotaka Takishita
MARINE MICROPALEONTOLOGY 81 (1-2) 2011年11月[査読有り]
Tsukubamonas globosa n. gen., n. sp., a Novel Excavate Flagellate Possibly Holding a Key for the Early Evolution in "Discoba"
Akinori Yabuki, Takeshi Nakayama, Naoji Yubuki, Tetsuo Hashimoto, Ken-Ichiro Ishida, Yuji Inagaki
JOURNAL OF EUKARYOTIC MICROBIOLOGY 58 (4) 2011年7月[査読有り]
A deviant genetic code in the green alga-derived plastid in the dinoflagellate Lepidodinium chlorophorum
Takuya Matsumoto, Sohta A. Ishikawa, Tetsuo Hashimoto, Yuji Inagaki
MOLECULAR PHYLOGENETICS AND EVOLUTION 60 (1) 2011年7月[査読有り]
Splintrons in Giardia intestinalis: Spliceosomal introns in a split form
Kamikawa, R, Inagaki, Y, Roger, AJ, Hashimoto, T
Communicative and Integrative Biology 4 (4) 2011年4月[査読有り]
Green-colored Plastids in the Dinoflagellate Genus Lepidodinium are of Core Chlorophyte Origin
Takuya Matsumoto, Fumihiko Shinozaki, Tomoko Chikuni, Akinori Yabuki, Kiyotaka Takishita, Masanobu Kawachi, Takeshi Nakayama, Isao Inouye, Tetsuo Hashimoto, Yuji Inagaki
PROTIST 162 (2) 2011年4月[査読有り]
Split Introns in the Genome of Giardia intestinalis Are Excised by Spliceosome-Mediated trans-Splicing
Ryoma Kamikawa, Yuji Inagaki, Masaharu Tokoro, Andrew J. Roger, Tetsuo Hashimoto
CURRENT BIOLOGY 21 (4) 2011年2月[査読有り]
Tsukubamonas globosa gen. et sp. nov.; a novel excavate flagellate possibly hold a key for the early evolution in “Discoba”.
Yabuki, A, Nakayama, T, Yubuki, N, Hashimoto, T, Ishida, K, Inagaki, Y
J. Euk. Microbiol. 58 (2) 2011年1月[査読有り]
A novel spliceosome-mediated trans-splicing can change our view on genome complexity of the divergent eukaryote Giardia intestinalis
Ryoma Kamikawa, Yuji Inagaki, Tetsuo Hashimoto
Biophysical Reviews 3 (4) 2011年[査読有り]
Cercozoa comprises both EF-1 alpha-containing and EFL-containing members
Ryoma Kamikawa, Akinori Yabuki, Takuro Nakayama, Ken-ichiro Ishida, Tetsuo Hashimoto, Yuji Inagaki
EUROPEAN JOURNAL OF PROTISTOLOGY 47 (1) 2011年1月[査読有り]
Spheroid bodies in rhopalodiacean diatoms were derived from a single endosymbiotic cyanobacterium
Takuro Nakayama, Yuko Ikegami, Takeshi Nakayama, Ken-ichiro Ishida, Yuji Inagaki, Isao Inouye
JOURNAL OF PLANT RESEARCH 124 (1) 2011年1月[査読有り]
Mitochondrial genomes from two red tide forming raphidophycean algae Heterosigma akashiwo and Chattonella marina var. marina
Isao Masuda, Ryoma Kamikawa, Manabu Ueda, Kenichi Oyama, Sadaaki Yoshimatsu, Yuji Inagaki, Yoshihiko Sako
HARMFUL ALGAE 10 (2) 2011年1月[査読有り]
Comprehensive SSU rRNA phylogeny of Eukaryota.
Ishida, K, Inagaki, Y, Sakaguchi, M, Oiwa, A, Kai, Atsushi, Suzuki, M, Nakayama, T, Chikuni, T, Yabuki, A, Yamaguchi, H, Yubuki, N, Yoshida, M, Nakayama, T, Inouye, I, Hashimoto, T
Journal of Endocytobiosis and Cell Research 20 2010年12月[査読有り]
Cryptic Diversity of Free-Living Parabasalids, Pseudotrichomonas keilini and Lacusteria cypriaca n. g., n. sp., as Inferred from Small Subunit rDNA Sequences
Naoji Yubuki, Vit Ceza, Ivan Cepicka, Akinori Yabuki, Yuji Inagaki, Takeshi Nakayama, Isao Inouye, Brian S. Leander
JOURNAL OF EUKARYOTIC MICROBIOLOGY 57 (6) 2010年11月[査読有り]
Palpitomonas bilix gen. et sp nov.: A Novel Deep-branching Heterotroph Possibly Related to Archaeplastida or Hacrobia
Akinori Yabuki, Yuji Inagaki, Ken-ichiro Ishida
PROTIST 161 (4) 2010年10月[査読有り]
A wide diversity of previously undetected free-living relatives of diplomonads isolated from marine/saline habitats
Martin Kolisko, Jeffrey D. Silberman, Ivan Cepicka, Naoji Yubuki, Kiyotaka Takishita, Akinori Yabuki, Brian S. Leander, Isao Inouye, Yuji Inagaki, Andrew J. Roger, Alastair G. B. Simpson
ENVIRONMENTAL MICROBIOLOGY 12 (10) 2010年10月[査読有り]
Rooting for the root of elongation factor-like protein phylogeny
Ryoma Kamikawa, Miako Sakaguchi, Takuya Matsumoto, Tetsuo Hashimoto, Yuji Inagaki
MOLECULAR PHYLOGENETICS AND EVOLUTION 56 (3) 2010年9月[査読有り]
A phylogenetic mosaic plastid proteome and unusual plastid-targeting signals in the green-colored dinoflagellate Lepidodinium chlorophorum
Marianne A. Minge, Kamran Shalchian-Tabrizi, Ole K. Torresen, Kiyotaka Takishita, Ian Probert, Yuji Inagaki, Dag Klaveness, Kjetill S. Jakobsen
BMC EVOLUTIONARY BIOLOGY 10 2010年6月[査読有り]
Phylogeny of Asian primate malaria parasites inferred from apicoplast genome-encoded genes with special emphasis on the positions of Plasmodium vivax and P. fragile
Hideya Mitsui, Nobuko Arisue, Naoko Sakihama, Yuji Inagaki, Toshihiro Horii, Masami Hasegawa, Kazuyuki Tanabe, Tetsuo Hashimoto
GENE 450 (1-2) 2010年1月[査読有り]
Expanded phylogenies of canonical and non-canonical types of methionine adenosyltransferase reveal a complex history of these gene families in eukaryotes
Ryoma Kamikawa, Gabino F. Sanchez-Perez, Yoshihiko Sako, Andrew J. Roger, Yuji Inagaki
MOLECULAR PHYLOGENETICS AND EVOLUTION 53 (2) 2009年11月[査読有り]
Eukaryotic origin of glyceraldehyde-3-phosphate dehydrogenase genes in Clostridium thermocellum and Clostridium cellulolyticum genomes and putative fates of the exogenous gene in the subsequent genome evolution
Kiyotaka Takishita, Yuji Inagaki
GENE 441 (1-2) 2009年7月[査読有り]
Tracing back EFL gene evolution in the cryptomonads-haptophytes assemblage: Separate origins of EFL genes in haptophytes, photosynthetic cryptomonads, and goniomonads
Miako Sakaguchi, Kiyotaka Takishita, Takuya Matsumoto, Tetsuo Hashimoto, Yuji Inagaki
GENE 441 (1-2) 2009年7月[査読有り]
Gene Sampling Can Bias Multi-Gene Phylogenetic Inferences: The Relationship between Red Algae and Green Plants as a Case Study
Yuji Inagaki, Yoshihiro Nakajima, Mitsuhisa Sato, Miako Sakaguchi, Tetsuo Hashimoto
MOLECULAR BIOLOGY AND EVOLUTION 26 (5) 2009年5月[査読有り]
A Hypothesis for the Evolution of Nuclear-Encoded, Plastid-Targeted Glyceraldehyde-3-Phosphate Dehydrogenase Genes in "Chromalveolate" Members
Kiyotaka Takishita, Haruyo Yamaguchi, Tadashi Maruyama, Yuji Inagaki
PLOS ONE 4 (3) 2009年3月[査読有り]
Large-Scale Phylogenomic Analyses Reveal That Two Enigmatic Protist Lineages, Telonemia and Centroheliozoa, Are Related to Photosynthetic Chromalveolates
Fabien Burki, Yuji Inagaki, Jon Brate, John M. Archibald, Patrick J. Keeling, Thomas Cavalier-Smith, Miako Sakaguchi, Tetsuo Hashimoto, Ales Horak, Surendra Kumar, Dag Klaveness, Kjetill S. Jakobsen, Jan Pawlowski, Kamran Shalchian-Tabrizi
GENOME BIOLOGY AND EVOLUTION 1 2009年[査読有り]
Direct phylogenetic evidence for lateral transfer of elongation factor-like gene
Ryoma Kamikawa, Yuji Inagaki, Yoshihiko Sako
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 105 (19) 2008年5月[査読有り]
Origins of plastids and glyceraldehyde-3-phosphate dehydrogenase genes in the green-colored dinoflagellate Lepidodinium chlorophorum
Kiyotaka Takishita, Masanobu Kawachi, Mary-Helene Noel, Takuya Matsumoto, Natsuki Kakizoe, Makoto M. Watanabe, Isao Inouye, Ken-Ichiro Ishida, Tetsuo Hashimoto, Yuji Inagaki
GENE 410 (1) 2008年2月[査読有り]
複数遺伝子の結合データに基づく分子系統樹の推測 ―真核生物の大系統の解析を例として―
橋本哲男, 有末伸子, 坂口美亜子, 稲垣祐司
統計数理 56 (1) 2008年1月[査読有り]
Evolving genetic code
Takeshi Ohama, Yuji Inagaki, Yoshitaka Bessho, Syozo Osawa
Proceedings of the Japan Academy Series B: Physical and Biological Sciences 84 (2) 2008年[査読有り]
Centrohelida is still searching for a phylogenetic home: Analyses of seven Raphidiophrys contractilis genes
Miako Sakaguchi, Yuji Inagaki, Tetsuo Hashimo

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