Title: Drug Design and Screening to Combat Infectious Diseases and Cancer. Speaker: Thanyada Rungrotmongkol, Department of Biochemistry, Chulalongkorn University, Thailand. Date: 17 November 2023 Time: 10:00-11:00 Venue: Center for Computational Sciences, Meeting Room B Language: English
Abstract: Cancer remains a significant global health challenge, imposing a substantial burden on nations across the world, and stands as a prominent cause of both mortality and morbidity. In the field of cancer therapy, Janus kinase (JAK) and epidermal growth factor receptor (EGFR) have been known as promising targets due to their pivotal roles in regulating cancer cell proliferation and survival. Specifically, the approach of targeting hyperactive kinases presents a hopeful path towards reducing cancer-related deaths. In this study, we applied in silico screening techniques to identify potential candidates for anti-cancer drugs, encompassing both natural products and their synthetic counterparts, with a primary focus on JAKs and EGFR tyrosine kinase (EGFR-TK). Following this, the selected compounds underwent experimental investigations to evaluate their biochemical effectiveness, ability to induce apoptosis in cancer cells, and patterns of kinase selectivity. Our research endeavors represent a collective pursuit aimed at not only discovering novel anti-cancer medications but also comprehensively unraveling the intricate details of how these compounds are recognized and interact at the molecular level.
講演タイトル: Excited-state Intramolecular Proton Transfer (ESIPT) Molecules for Fluorescent Probes and Imaging Agents. 講演者: Nawee Kungwan, Department of Chemistry, Chiangmai University, Thailand. 日時: 2023年11月10日（金） 10:00-11:00 場所: 計算科学研究センター 会議室A 言語: English
Abstract: Chromophores possessing excited-state intramolecular proton transfer (ESIPT) are of great important in the past decades because of their desirable unique photophysical properties which can be used in various applications ranging from optoelectronic devices such as light emitting diodes and laser dyes, molecular switching to fluorescent probes both in chemical and biological systems. Therefore, the development of new chromophores based on the ESIPT process have been intensively developed using combined experimental approach and theoretical study. The identification of how structural modifications controlling their optical properties driven by ESIPT process and solvent media affecting their fluorescent emission are of great importance. Thus, our group is interested in studying several aspects in terms of electronic properties and ESIPT process through the computational chemistry as an effective tool. Moreover, the systemic study and molecular screening using certain criteria will be carried out to provide the best candidates for applications in fluorescent probes and imaging agents.
Title: Excited-state Intramolecular Proton Transfer (ESIPT) Molecules for Fluorescent Probes and Imaging Agents. Speaker: Nawee Kungwan, Department of Chemistry, Chiangmai University, Thailand. Date: 10 November 2023 Time: 10:00-11:00 Venue: Center for Computational Sciences, Meeting Room A [QM for matherial] Language: English
Abstract: Chromophores possessing excited-state intramolecular proton transfer (ESIPT) are of great important in the past decades because of their desirable unique photophysical properties which can be used in various applications ranging from optoelectronic devices such as light emitting diodes and laser dyes, molecular switching to fluorescent probes both in chemical and biological systems. Therefore, the development of new chromophores based on the ESIPT process have been intensively developed using combined experimental approach and theoretical study. The identification of how structural modifications controlling their optical properties driven by ESIPT process and solvent media affecting their fluorescent emission are of great importance. Thus, our group is interested in studying several aspects in terms of electronic properties and ESIPT process through the computational chemistry as an effective tool. Moreover, the systemic study and molecular screening using certain criteria will be carried out to provide the best candidates for applications in fluorescent probes and imaging agents.
【題 名】 X-Ray to CT Rigid Registration Using Scene Coordinate Regression 【著者名】 Pragyan Shrestha (University of Tsukuba) , Chun Xie (University of Tsukuba), Hidehiko Shishido (University of Tsukuba), Yuichi Yoshii (Tokyo Medical University), Itaru Kitahara (Universiy of Tsukuba) 【掲載誌】The 26th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2023) 【掲載日】 2023年10月1日 【DOI】10.1007/978-3-031-43999-5_74
The process responsible for the origin oflife on Earth from non-living matter remains shrouded in mystery. One of these mysteries is the homochirality characterizing any life form of our planet. Amino acids, the fundamental building blocks of living organisms, can take two mirror-image forms known as optical isomers, L– and D-forms. Nonetheless, despite this symmetry, life on Earth uses exclusively the L-form (L-form enantiomeric excess). The mechanism responsible for the preferential selection of the L-form in amino acids is still not fully understood. A possible explanation, is the photolysis induced by circularly polarized light during galactic evolution before the emergence of life.
Recently, biomolecules including amino acids have been found in meteorites and asteroids, indicating their existence outside planet Earth. On these grounds, it was proposed that these molecules could have arrived on Earth during its early stage through meteorite impacts, contributing to the origin of life on our planet. On the other hand, during the early stages of galaxy formation, strong emissions of Lyman-α radiation, a wavelength of 121.56 nm (10.2 eV) associated with the de-excitation of hydrogen atoms, have been observed. This radiation was conceivably scattered by interstellar dust, resulting in a widespread region of circularly polarized Lyman-α light. However, the generation of an excess of L-amino acids induced by the radiation in the high-energy region including Lyman-α light, has not been completely understood until recently.
In our study, we theoretically investigated the absorption intensity of amino acids for circularly polarized light in the vacuum ultraviolet region (~11 eV), and derived a new formula able to estimate L-enantiomeric excess covering a wide wavelength range. As a result, we found that there is a specific wavelength region, particularly around 10 eV, where multiple amino acids commonly exhibit a high L-enantiomeric excess. This suggests that L-enantiomeric excess can be induced by Lyman-α irradiation. When applied to our Milky Way, we have been able to show that selective photolysis of D-enantiomer amino acids throughout the entire solar system was induced by the Lyman-α irradiation during the early phase of its galactic evolution. This process explains the origin of homochirality of amino acids on Earth. This mechanism provides an important clue for unraveling the mystery of the origin of life and the cosmic origin of biomolecules.
accepted paper
Title: Origin of Homochirality in Amino Acids Induced by Layman-α Irradiation in the Early Stage of the Milky Way
The nearby radio galaxy M87, located 55 million light-years from the Earth and harboring a black hole 6.5 billion times more massive than the Sun, has recently been discovered to exhibit an oscillating jet. This investigation found the jet swinging up and down with an amplitude of about 10 degrees. Through the extensive analysis of data observed from 2000 to 2022 by various international networks of radio telescopes, the research team unveils a recurring 11-year cycle in the precessing motion of the jet base, as predicted by Einstein’s general relativity. This work successfully linked the dynamics of the jet with the central supermassive black hole, offering the evidence for the existence of M87’s black hole spin. The work is published in the current issue of Nature.
Figure 1. Schematic representation of the tilted accretion disk model. The black hole spin axis is assumed to align vertically. The jet direction stands almost perpendicular to the disk plane. The misalignment between the black hole spin axis and disk rotation axis triggers the precession of disk and jet. Credit: Yuzhu Cui et al. (2023), Intouchable Lab@Openverse and Zhejiang Lab.
しかし、新しい予報が出るごとに予想進路は徐々に変化していきます（Initial time of forecastを順に進めて確認してみてください）。7月31日12UTCを初期時刻とする予報（図3）では、先ほどよりも色線のばらつきが大きくなっています。これは、まだ確実とは言えないけれど、一度、沖縄を通過した台風が戻ってきて再上陸する可能性が出てきた、ということを示しています。結果的にはこの予報が実際の進路と一致しました。
Today, computational science is an indispensable research methodology in the basic and applied sciences and contributes significantly to the progress of a wide variety of scientific research fields. For multidisciplinary computational science based on the fusion of computational and computer sciences, frequent/regular opportunities for communication and collaboration are essential. The Center for Computational Sciences (CCS) at the University of Tsukuba aims to improve such collaborations between different research fields. In this symposium, plenary speakers in various fields of computational sciences will give us talks on research frontiers, comprehensible to researchers and graduate students in other fields. In 2010, the CCS was recognized under the Advanced Interdisciplinary Computational Science Collaboration Initiative (AISCI) by MEXT, and has since provided the use of its computational facilities to researchers nationwide as part of the Multidisciplinary Cooperative Research Program (MCRP).
Date and Venue
Dates: 2 Oct. [Mon] 14:00 - 3 Oct. [Tue] 17:00 Venue: EpochalTsukuba International Congress Center “Hall 300” *Zoom streaming will also be available, but no questions will be accepted online.
Program
Oct. 2 (mon)
14:00 – 14:15
Welcome address
SHIGETA Yasuteru
University of Tsukuba (Vice President and Executive Director for Research)
Welcome address
BOKU Taisuke
University of Tsukuba
14:15 – 14:45
Statistical Mechanics Analysis for Biomolecular Functions
![[web release]Amino acid homochirality produced in the early stage of the Milky Way by Lyman-α irradiation](https://www.ccs.tsukuba.ac.jp/wp-content/uploads/sites/14/Tsukuba-Astrobiology_fin-825x510.jpg)
