Division of Life Sciences

Biological Function and Information Group

Name Faculty Position
Shigeta Yasuteru Professor/Cheif
Harada Ryuhei Associate Professor
Shoji Mitsuo Assistant Professor
Nishizawa Hiroaki Assistant Professor
Hori Yuta Assistant Professor
Kitoh-Nishioka Hirotaka Researcher
Mitsuta Yuki Researcher
Hirokawa Takatsugu Faculty of Medicine Professor (Collaborative Fellow)
Yoshino Ryunosuke Faculty of Medicine Assistant Professor (Collaborative Fellow)

Biological Science Group

Name Faculty Position
Inagaki Yuji Professor/Group Leader
Ishitani Yoshiyuki Researcher
Hashimoto Tetsuo Faculty of Life and Enviromental Sciences Professor (Collaborative Fellow)

Biological Function and Information Group

氏名 重田 育照
Name Shigeta Yasuteru
Faculty
Section
Position Professor/Cheif
Theme Computational analyses on nano- and bio-systems
Related Links
Email shigetaccs.tsukuba.ac.jp
  • Research Interests
  • Academic & Professional Experience
    Apr 2016
    -
    Mar 2018
    Institute of Molecular Sciences Visiting professor
    May 2014
     
     
    Osaka University Graduate School of Engineering Sciences Visiting Professor
  • Published Papers
    Harada, Ryuhei; Yoshino, Ryunosuke; Nishizawa, Hiroaki; Shigeta, Yasuteru
    Journal of computational chemistry Epub Feb 2019[Refereed]
    Kayanuma, Megumi; Shoji, Mitsuo; Furuya, Kenji; Aikawa, Yuri; Umemura, Masayuki; Shigeta, Yasuteru
    CHEMICAL PHYSICS LETTERS 714 Jan 2019[Refereed]
    Sladek, Vladimir; Tokiwa, Hiroaki; Shimano, Hitoshi; Shigeta, Yasuteru
    Journal of chemical theory and computation 14 (12) Nov 2018
    Kayanuma, Megumi;Kidachi, Kaori;Shoji, Mitsuo;Komatsu, Yu;Sato, Akimasa;Shigeta, Yasuteru;Aikawa, Yuri;Umemura, Masayuki
    Chem Phys Lett 687 Nov 2017[Refereed]
    Sato, Akimasa;Kitazawa, Yuya;Ochi, Toshiro;Shoji, Mitsuo;Komatsu, Yu;Kayanuma, Megumi;Aikawa, Yuri;Umemura, Masayuki;Shigeta, Yasuteru
    Molecular Astrophysics 10 Mar 2018[Refereed]
    Kotaro, Sakamoto;Megumi, Kayanuma;Inagaki, Yuji;Tetsuo, Hashimoto;Yasuteru, Shigeta
    ACS Omega 4 (4) Apr 2019[Refereed]
    Shoji, Mitsuo; Isobe, Hiroshi; Shigeta, Yasuteru; Nakajima, Takahito; Yamaguchi, Kizashi
    The journal of physical chemistry. B 122 (25) Jun 2018[Refereed]
    Harada, Ryuhei; Shigeta, Yasuteru
    Journal of chemical information and modeling 58 (7) Jul 2018[Refereed]
    Hada, Masaki; Saito, Shohei; Sato, Ryuma; Miyata, Kiyoshi; Hayashi, Yasuhiko; Shigeta, Yasuteru; Onda, Ken
    Journal of visualized experiments : JoVE (135) Apr 2018[Refereed]
    Harada, Ryuhei; Shigeta, Yasuteru
    Physical chemistry chemical physics : PCCP 20 (26) Jun 2018[Refereed]
    Sato, Akimasa;Kitazawa, Yuya;Ochi, Toshiro;Shoji, Mitsuo;Komatsu, Yu;Kayanuma, Megumi;Aikawa, Yuri;Umemura, Masayuki;Shigeta, Yasuteru
    Molecular Astrophysics 10 Jan 2018[Refereed]
    Hussein, M.; Assadi, N.; Shigeta, Yasuteru
    JOURNAL OF POWER SOURCES 388 Jun 2018[Refereed]
    Harada, Ryuhei; Shigeta, Yasuteru
    Journal of chemical theory and computation 14 (6) May 2018[Refereed]
    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 May 2018[Refereed]
    Shoji, Mitsuo; Isobe, Hiroshi; Shigeta, Yasuteru; Nakajima, Takahito; Yamaguchi, Kizashi
    CHEMICAL PHYSICS LETTERS 698 Apr 2018[Refereed]
    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 (44) Oct 2017[Refereed]
    Yotsuji, Hajime; Higashiguchi, Kenji; Sato, Ryuma; Shigeta, Yasuteru; Matsuda, Kenji
    Chemistry (Weinheim an der Bergstrasse, Germany) 23 (60) Jul 2017[Refereed]
    Harada, Ryuhei; Shigeta, Yasuteru
    Journal of computational chemistry 38 (31) Aug 2017[Refereed]
    Matsui, Toru; Shigeta, Yasuteru; Morihashi, Kenji
    Journal of chemical theory and computation 13 (10) Sep 2017[Refereed]
    Harada, Ryuhei; Shigeta, Yasuteru
    Journal of computational chemistry 38 (22) May 2017[Refereed]
    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) May 2017[Refereed]
    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) Apr 2017[Refereed]
    Fujita, Junso; Harada, Ryuhei; Maeda, Yoko; Saito, Yuki; Mizohata, Eiichi; Inoue, Tsuyoshi; Shigeta, Yasuteru; Matsumura, Hiroyoshi
    Journal of structural biology 198 (2) Apr 2017[Refereed]
    Shoji, Mitsuo; Isobe, Hiroshi; Nakajima, Takahito; Shigeta, Yasuteru; Suga, Michihiro; Akita, Fusamichi; Shen, Jian-Ren; Yamaguchi, Kizashi
    Faraday discussions 198 Mar 2017[Refereed]
    Yamakado, Ryohei; Ashida, Yukina; Sato, Ryuma; Shigeta, Yasuteru; Yasuda, Nobuhiro; Maeda, Hiromitsu
    Chemistry (Weinheim an der Bergstrasse, Germany) 23 (17) Mar 2017[Refereed]
    Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials
    MATSUI,Toru;KIYAN,Akane;SHOJI,Mitsuo;SHIGETA,Yasuteru
    Journal of Computer Chemistry, Japan 15 (5) 2016
    Sato,Ryuma;Harada,Ryuhei;Shigeta,Yasuteru
    Biophysics and Physicobiology 13 2016[Refereed]
    Harada, Ryuhei; Nakamura, Tomotake; Shigeta, Yasuteru
    JOURNAL OF COMPUTATIONAL CHEMISTRY 37 (8) Mar 2016[Refereed]
    Maekawa, Shintaro; Sato, Ryuma; Hirao, Kimihiko; Shigeta, Yasuteru
    CHEMICAL PHYSICS LETTERS 644 Jan 2016[Refereed]
    Harada, Ryuhei; Nakamura, Tomotake; Shigeta, Yasuteru
    CHEMICAL PHYSICS LETTERS 639 Oct 2015[Refereed]
    Molecular dynamics study on the key catalytic intermediates of threonine synthase
    Shoji, Mitsuo; Ujiie, Yuzuru; Harada, Ryuhei; Kayanuma, Megumi; Shigeta, Yasuteru; Murakawa, Takeshi; Hayashi, Hideyuki
    PROTEIN SCIENCE 24 (1:SI) Oct 2015[Refereed]
    Shoji,Mitsuo;Meguchi,Kayanuma;Hiroaki,Umeda;Yasuteru,Shigeta
    Chemical Physics Letters 634 Aug 2015[Refereed]
    Maekawa, Shintaro; Matsui, Tom; Hirao, Kimihiko; Shigeta, Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY B 119 (17) Apr 2015[Refereed]
    GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction
    UMEDA,Hiroaki;HANAWA,Toshihiro;SHOJI,Mitsuo;BOKU,Taisuke;SHIGETA,Yasuteru
    Journal of Chemical Software 14 (3) 2015[Refereed]
    Harada, Ryuhei; Takano, Yu; Shigeta, Yasuteru
    JOURNAL OF COMPUTATIONAL CHEMISTRY 36 (10) Apr 2015[Refereed]
    Performance Benchmark of FMO Calculation with GPU-Accelerated Fock Matrix Preparation Routine
    UMEDA,Hiroaki;HANAWA,Toshihiro;SHOJI,Mitsuo;BOKU,Taisuke;SHIGETA,Yasuteru
    Journal of Chemical Software 13 (6) 2015[Refereed]
    Okuno, Katsuki; Shigeta, Yasuteru; Kishi, Ryohei; Nakano, Masayoshi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17 (9) 2015[Refereed]
    Baba, Takeshi; Boero, Mauro; Kamiya, Katsumasa; Ando, Hiroyuki; Negoro, Seiji; Nakano, Masayoshi; Shigeta, Yasuteru
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17 (6) 2015[Refereed]
    Harada, Ryuhei; Takano, Yu; Baba, Takeshi; Shigeta, Yasuteru
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17 (9) 2015[Refereed]
    Shigeta, Yasuteru; Harada, Ryuhei; Kayanuma, Megumi; Shoji, Mitsuo
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 115 (5:::SI) Mar 2015[Refereed]
    Kayanuma, Megumi; Hanaoka, Kyohei; Shoji, Mitsuo; Shigeta, Yasuteru
    CHEMICAL PHYSICS LETTERS 623 Mar 2015[Refereed]
    21aAF-5 Theoretical prediction of pKa values of amino acids using 3D-RISM-SCF
    Kasai,Y.;Yoshida,N.;Matsui,T.;Shigeta,Y.;Nakano,H.
    日本物理学会講演概要集 70 (1) Mar 2015
    第一原理計算によるタンパク質のpK_aと構造機能相関
    Shigeta,Y.;Matsui,Toru
    日本物理学会講演概要集 70 (1) Mar 2015
    Molecular Simulation of Enzymatic Cleavage Reaction for Artificial Compounds
    神谷克政;重田,育照
    Journal of the Japan Society for Simulation Technology 34 (1) Mar 2015[Refereed]
    Nakamura, Ryota; Shigeta, Yasuteru; Okuno, Katsuki; Hasegawa, Miki; Fukushima, Mayuko; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji; Nakano, Masayoshi
    MOLECULAR PHYSICS 113 (3-4:::SI) Feb 2015
    Ando, Hiroyuki; Shigeta, Yasuteru; Baba, Takeshi; Watanabe, Chiduru; Okiyama, Yoshio; Mochizuki, Yuji; Nakano, Masayoshi
    MOLECULAR PHYSICS 113 (3-4:::SI) Feb 2015
    Harada, Ryuhei; Nakamura, Tomotake; Takano, Yu; Shigeta, Yasuteru
    JOURNAL OF COMPUTATIONAL CHEMISTRY 36 (2) Jan 2015[Refereed]
    Matsui, Toru; Kitagawa, Yasutaka; Okumura, Mitsutaka; Shigeta, Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 119 (2) Jan 2015
    Protein folding pathways extracted by Outlier FLOODing method (OFLOOD)
    Ryuhei,Harada;Tomotake,Nakamura;Yu,Takano;Shigeta,Yasuteru
    Journal of Computational Chemistry Jan 2015[Refereed]
    A density functional study on pKa of small polyprotic molecules
    T.,Baba;T.,Matusui;K.,Kamiya;M.,Nakano;重田,育照
    International Journal of Quantum Chemistry 114 (17) Sep 2014[Refereed]
    Enhanced conformational sampling methods for extracting biological rare events of proteins(Protein: Structure & Function,Poster,The 52th Annual Meeting of the Biophysical Society of Japan(BSJ2014))
    Ryuhei,Harada;Yu,Takano;Yasuteru,Shigeta
    Biophysics 54 (1) Aug 2014
    Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect
    H.,Fukui;S.,Takamuku;T.,Yamada;K.,Fukuda;T.,Takebayashi;Shigeta,Yasuteru;R.,Kishi;M.,Nakano
    Inorganic Chemistry 53 Aug 2014[Refereed]
    On the induced-fit mechanism of substrate-enzyme binding structures of Nylon-oligomer hydrolase
    T.,Baba;R.,Harada;M.,Nakano;重田,育照
    Journal of Computational Chemistry 35 (16) Jun 2014[Refereed]
    Fluctuation Flooding Method (FFM)for accelerating conformational transitions of proteins
    Ryuhei,Harada;Yu,Takano;重田,育照
    Journal of Chemical Physics 140 (12) Mar 2014[Refereed]
    A Nylon-oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 5 (7) Mar 2014[Refereed]
    A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach
    Shigeta,Yasuteru
    Dalton Transactions 42 (42) Nov 2013[Refereed]
    Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents
    Shigeta,Yasuteru
    JOURNAL OF COMPUTATIONAL CHEMISTRY 34 (27) Oct 2013[Refereed]
    Binding of a positron to nucleic-acid base molecules and their pairs
    Shigeta,Yasuteru
    ChemPhysChem 14 (15) Oct 2013[Refereed]
    Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 585 (1-3) Oct 2013[Refereed]
    Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches
    重田,育照
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4 (15) Jul 2013
    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 Jun 2013[Refereed]
    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 May 2013[Refereed]
    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
    Shigeta,Yasuteru
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9 (5) May 2013[Refereed]
    Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4 (10) Apr 2013[Refereed]
    Qantal Cumulant Mechanics and Dynamics for Multi-Dimensional Quantum Many-Body Clusters
    重田,育照
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 (3) Feb 2013
    Antidot Effects on the Open-Shell Characters and Second Hyperpolarizabilities of Rectangular Graphene Nanoflakes
    重田,育照
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 (4) Feb 2013
    Comparative Study of Diradical Characters and Third-Order Nonlinear Optical Properties of Linear/Cyclic Acenes versus Phenylenes
    重田,育照
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 (4) Feb 2013
    Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl Based Superpolyenes
    Shigeta,Yasuteru
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113 (4) Feb 2013[Refereed]
    Cumulant mechanics : An explicit treatment for fluctuation on dynamics
    重田,育照
    Molecular Science 7 (1) Jan 2013[Refereed]
    Previous Article Next Article Table of Contents Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level
    Shigeta,Yasuteru
    Journal of the American Chemistry Society 135 (4) Jan 2013[Refereed]
    Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems
    Shigeta,Yasuteru
    CHEMISTRY A EUROPEAN JOURNAL 19 (4) Jan 2013[Refereed]
    Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials
    Shigeta,Yasuteru
    JOURNAL OF COMPUTATIONAL CHEMISTRY 34 (1) Jan 2013[Refereed]
    Density functional studies of the structural variety of the Cu2S2 core of the CuA site
    Shigeta,Yasuteru
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112 (24) Dec 2012[Refereed]
    DFT Analysis of Low-Frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate-Protein Interactions
    Shigeta,Yasuteru
    Chemistry Letters 41 (9) Sep 2012[Refereed]
    Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY C 116 (33) Aug 2012[Refereed]
    Tuned CAM-B3LYP Functional in the Time-Dependent Density Functional Theory Scheme for Excitation Energies and Properties of Diarylethene Derivatives
    Shigeta,Yasuteru
    Journal of photochemistry and Photobiology A:Chemistry 235 (1) May 2012[Refereed]
    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
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 116 (22) May 2012[Refereed]
    Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the ab initio Molecular Orbital - Quantum Master Equation Method
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 116 (17) May 2012[Refereed]
    Microscopic Mechanisms of Initial Oxidation of Si (100): Reaction Pathways and Free-Energy Barriers
    Shigeta,Yasuteru
    PHYSICAL REVIEW B 85 (20) May 2012[Refereed]
    Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity
    Shigeta,Yasuteru
    Bulletin of the Chemical Society of Japan 85 (4) Apr 2012[Refereed]
    Coordination Effects on the Electronic Structure of the CuA Site of Cytochrome c Oxidase
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 531 Apr 2012[Refereed]
    An Accurate Density Functional Theory Based Estimation of pKa Values of Polar Residues Combined with Experimental Data: From Amino Acids to Minimal Proteins
    Shigeta,Yasuteru
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 Mar 2012[Refereed]
    Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 116 (5) Feb 2012[Refereed]
    heoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 116 (4) Feb 2012[Refereed]
    Full Configuration Interaction Calculations of the Second Hyperpolarizabilities of the H4 Model Compound: Summation-over-states Analysis and Interplay with Diradical Characters
    Shigeta,Yasuteru
    JOURNAL OF CHEMICAL PHYSICS 136 (2) Jan 2012[Refereed]
    Tuned Long-Range Corrected Density Functional Theory Method for Evaluating the Second Hyperpolarizabilities of Open-Shell Singlet Metal-metal Bonded Systems
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 523 Jan 2012[Refereed]
    (Hyper)polarizability Density Analysis for Open-Shell Molecular Systems Based on Natural Orbitals and Occupation Numbers
    Shigeta,Yasuteru
    THEORETICAL CHEMISTRY ACCOUNTS 130 (4-6) Dec 2011[Refereed]
    Self-diffusion in Crystalline Silicon: A Car-Parrinello Molecular Dynamics Study
    Shigeta,Yasuteru
    Physicla Review B 84 (20) Nov 2011[Refereed]
    First-principles Molecular Dynamics Studies on the Atomistic Behavior of His503 in Bovine Cytochrome c Oxidase
    Shigeta,Yasuteru
    Biochim Biophys Acta 1807 (10) Oct 2011[Refereed]
    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 (2) Jan 2012[Refereed]
    Electronic Structures of the Cu2S2 Core of the CuA Site in Cytochrome c Oxidase and Nitronous Oxide Reductase
    Shigeta,Yasuteru
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112 (2) Sep 2011[Refereed]
    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 (2) Jul 2011[Refereed]
    A Theoretical Study on Reaction Scheme of Silver (I) Containing 5-Substituted Uracils Bridge Formation
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 115 Jun 2011[Refereed]
    Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units
    Shigeta,Yasuteru
    ChemPhysChem 12 (9) May 2011[Refereed]
    Molecular Dynamics Studies on the Mutational Structures of a Nylon-6 Byproduct-Degrading Enzyme
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 507 (1) Apr 2011[Refereed]
    Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor-Acceptor Substitution
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2 (9) Apr 2011[Refereed]
    Electron Conductivity in Modified Models of Artificial Meta-DNA Using Green's Function-Based Elastic Scattering Theory
    Shigeta,Yasuteru
    Bulletin of the Chemical Society of Japan 84 (3) Mar 2011[Refereed]
    Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY A 115 (6) Feb 2011[Refereed]
    A Simple Scheme for Estimating the pKa Values of 5-Substituted Uracils
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 502 (4-6) Jan 2011[Refereed]
    Approximate Spin-Projected Spin-Unrestricted Density Functional Theory Method: Application to the Diradical Character Dependences of the (Hyper) Polarizabilities in p-Quinodimethane Models
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 501 (1-3) Dec 2010[Refereed]
    Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III: The Influence of Proton Transfer to Conductivity
    Shigeta,Yasuteru
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (12) Oct 2010[Refereed]
    Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine Amino Acid Residue Pairs
    Shigeta,Yasuteru
    JOURNAL OF PHYSICAL CHEMISTRY B 114 (19) May 2010[Refereed]
    Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury (II)-Thymine Nucleobase Pair Containing Duplex
    Shigeta,Yasuteru
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (4) Jan 2010[Refereed]
    Molecular Theory Including Quantum Effects and Thermal Fluctuations
    Shigeta,Yasuteru
    Bulletin of the Chemical Society of Japan 82 (11) Nov 2009[Refereed]
    Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA
    重田,育照
    JOURNAL OF PHYSICAL CHEMISTRY B 113 (38) Sep 2009
    Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair II: The Origin of Stabilities of Proton-Transfer Products
    Shigeta,Yasuteru
    CHEMICAL PHYSICS LETTERS 478 (4-6) Aug 2009[Refereed]
    Theoretical Studies on Magnetic Interactions Between Cu(II) Ions in Hydroxypyridone Nucleobases
    Shigeta,Yasuteru
    polyhedron 28 (9-10) Jun 2009[Refereed]
    Theoretical Studies on Magnetic Interactions between Cu(II) Ions in Salen Nucleobases
    Shigeta,Yasuteru
    polyhedron 28 (9-10) Jun 2009[Refereed]
    Sequence Dependent Proton-Transfer Reaction in Stacked GC Pair I: The Possibility of Proton-Transfer Reactions
    Shigeta,Yasuteru
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109 (10) Mar 2009[Refereed]
    Structural Origin of Copper Ion Containing Artificial DNA: A Density Functional Study
    Shigeta,Yasuteru
    Journal of Physical Chemistry B 112 (51) Dec 2008[Refereed]
    Shigeta, Yasuteru;Miyachi, Hideaki;Matsui, Toru;Hirao, Kimihiko
    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 81 (10) Oct 2008
    Pereverzev, Yuriy V.;Pereverzev, Andrey;Shigeta, Yasuteru;Prezhdo, Oleg V.
    JOURNAL OF CHEMICAL PHYSICS 129 (14) Oct 2008
    Shigeta, Yasuteru
    CHEMICAL PHYSICS LETTERS 461 (4-6) Aug 2008
    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
    重田,育照
    固体物理 40 (3) Mar 2005[Refereed]
  • Awards & Honors
    Mar 2007
    Royal Chemical Society PCCP Prize for the Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics Research Award
    Mar 2017
    Royal Chemical Society Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016 論文査読
    Oct 2017
    22nd QSCP Promising Scientist Award of CMOA Research Award
  • Books etc
    金属錯体の量子・計算化学
    重田,育照;北河康隆 (Part:Contributor, 第4-1章 錯体の伝導性)
    物性量子化学入門
    重田,育照 (Part:Contributor, 第13、14章)
    Challenges and Advances in Computational Chemistry and Physics, Chap. 2
    Shigeta,Yasuteru (Part:Contributor, Single-Reference Methods for Excited States in Molecules and Polymers)
    Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry, Chap. 21
    Shigeta,Yasuteru (Part:Contributor, Quantum Theory in Terms of Cumulant Variables)
    Conceptual and Computational Advances in Quantum Chemistry, Chap. 25
    Shigeta,Yasuteru (Part:Contributor, Theoretical Studies on Metal-Containing Artificial DNA Bases”, Advances in the Theory of Atomic and Molecular Systems)
    Quantum mechanics Chap. 17
    Shigeta,Yasuteru (Part:Contributor, Quantal Cumulant Mechanics as Extended Ehrenfest Theorem)
    ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS, SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES
    Shigeta, Yasuteru;Miyachi, Hideaki;Matsui, Toru;Yokoyama, Norisuke;Hirao, Kimihiko (Part:Contributor, Quantum Theory in Terms of Cumulant Variables)
  • Research Grants & Projects
    Structure-based design of middle molecules for drug discovery
    Research period: Jun 2018 - Representative: Katsumi Maenaka
harada 氏名 原田 隆平
Name Harada Ryuhei
Faculty
Section
Position Associate Professor
Theme
Related Links
Email ryuheiccs.tsukuba.ac.jp
氏名 庄司 光男
Name Shoji Mitsuo
Faculty
Section
Position Assistant Professor
Theme Theoretical investigation on the reaction mechanisms of enzymes
Related Links
Email mshojiccs.tsukuba.ac.jp
氏名 西澤 宏晃
Name Nishizawa Hiroaki
Faculty
Section
Position Assistant Professor
Theme QM/MM molecular dynamics for middle molecular drug discovery
Related Links
Email nisizawaccs.tsukuba.ac.jp
氏名 堀 優太
Name Hori Yuta
Faculty
Section
Position Assistant Professor
Theme Theoretical studies for proton, electron, and hydride transfer reactions; Theoretical analysis for enzymatic and catalytic reactions; Theoretical studies on organic molecules in interstellar space
Related Links
Email horiccs.tsukuba.ac.jp
氏名 鬼頭(西岡) 宏任
Name Kitoh-Nishioka Hirotaka
Faculty
Section
Position Researcher
Theme Theory and Simulation of Excitation and Charge Transfers in Bio-System and Organic Semiconductor; GPU Acceleration of Fragment Molecular Orbital Method
Related Links
Email hkitoccs.tsukuba.ac.jp
氏名 満田 祐樹
Name Mitsuta Yuki
Faculty
Section
Position Researcher
Theme The development of free-energy reaction root mapping method by using molecular dynamics simulation
Related Links
Email mutsutayccs.tsukuba.ac.jp
氏名 広川 貴次
Name Hirokawa Takatsugu
Faculty Faculty of Medicine
Section
Position Professor (Collaborative Fellow)
Theme
Related Links
Email
氏名 吉野 龍ノ介
Name Yoshino Ryunosuke
Faculty Faculty of Medicine
Section
Position Assistant Professor (Collaborative Fellow)
Theme Drug discovery and structural optimization using molecular simulation techniques
Related Links
Email

Biological Science Group

氏名 稲垣 祐司
Name Inagaki Yuji
Faculty
Section
Position Professor/Group Leader
Theme Molecular phylogeny of eukaryotes Investigation of lateral genetransfers at the whole-gene and sub-gene levels Estimation of protein functions by combining structural and evolutionary parameters Artifacts in molecular dataanalyses
Related Links
Email yujiccs.tsukuba.ac.jp
氏名 石谷 佳之
Name Ishitani Yoshiyuki
Faculty
Section
Position Researcher
Theme Divergence time estimation of major eukaryotes based on multi genes analysis
Related Links
Email ishitaniccs.tsukuba.ac.jp
氏名 橋本 哲男
Name Hashimoto Tetsuo
Faculty Faculty of Life and Enviromental Sciences
Section
Position Professor (Collaborative Fellow)
Theme Molecular evolutionary studies on the origin and early evolution of eukaryotes
Related Links
Email