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重田 育照

Shigeta, Yasuteru

筑波大学 , 理事
University of Tsukuba , Executive Director

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可逆性小児急性肝不全の発症機序の解明-治療薬開発に向けた道筋-

2023-12-27

Bulletin of the Chemical Society of Japan 優秀論文

2023-07-24

原田 隆平 HENGPHASATPORN KOWIT
ISSM Best Paper 数理物質系　上殿 明良、蓮沼 隆、計算科学研究センター　重田 育照

2022-12-13

上殿 明良 蓮沼 隆
【受賞】原田准教授が第 50 回 構造活性相関シンポジウムSAR Presentation Awardを受賞

2022-11-10

原田 隆平
量子生命科学会第4回大会 優秀ポスター賞

2022-05-27

庄司 光男 堀 優太
スーパーコンピュータを活用して「効く薬の候補」を素早く見つけ出す | 重田 育照 | 筑波大学「知」活用プログラム 成果インタビュー

2021-05-14

凝集したタンパク質を元に戻す分子Hsp104 の構造を解明

2021-05-11

タンパク質の構造変化と生命機能の関係の解明 | 重田 育照 | 筑波大学研究者カタログ

2021-04-12

庄司 光男 原田 隆平 西澤 宏晃 堀 優太 原嶋 庸介
スーパーコンピュータを活用して「効く薬の候補」を素早く見つけ出す | 重田 育照

2021-04-01

広川 貴次 原田 隆平
「熱」や「痛み」を感じるタンパク質の小さい動きを高速キャッチ！－体に優しい鎮痛薬開発のための新たな創薬指針の提案へ－

2021-02-09

ゼロからの創薬では遅すぎる！ スパコンの仮想生化学実験で、効く薬の候補を高速発見
Drug discovery from scratch is too late Identifying potential candidates faster through virtual biochemical experiments using supercomputers

2020-09-04

吉野 龍ノ介 原田 隆平
太陽光の効率的光アップコンバージョン過程のメカニズム解明 ~新たな光エネルギー活用に向けて一歩前進~

2019-04-09

１兆分の１秒の時間分解能で液晶分子の動画を観測 －新しい測定・解析手法の確立

2018-02-13

オープンアクセス版の論文は「つくばリポジトリ」で読むことができます。
  1. 1. Development of an FeII Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition. Tianchi Ji; Shengqun Su; Shuqi Wu; Yuta Hori (+9 著者) Osamu Sato
      Angewandte Chemie (International ed. in English) e202404843 (2024) Semantic Scholar
  2. 2. Theoretical Study on Molecular Charge Populations of One-Dimensional π-Stacked Multimers in Neutral and Electron Oxidation States Wataru Yoshida; Yasuteru Shigeta; Hiroshi Matsui; Hajime Miyamoto (+1 著者) Yasutaka Kitagawa
      Bulletin of the Chemical Society of Japan (2024) Semantic Scholar
  3. 3. Manipulation of photosynthetic energy transfer by vibrational strong coupling Jun-Yu Dong; Yasutaka Kitahama; Takatoshi Fujita; Motoyasu Adachi (+4 著者) Keisuke Goda
      The Journal of Chemical Physics 160: (2024) Semantic Scholar
  4. 4. Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery Chuntakaruk, Hathaichanok; Boonpalit, Kajjana; Kinchagawat, Jirame; Nakarin, Fahsai (+6 著者) Hannongbua, Supo
      Journal of computational chemistry (2024) Semantic Scholar
  5. 5. Synthesis and biological evaluation of 2'-hydroxychalcone derivatives as AMPK activators. Duy Vu Nguyen; Chatchai Muanprasat; Suchada Kaewin; Kowit Hengphasatporn (+2 著者) Warinthorn Chavasiri
      Bioorganic chemistry 143: 107048 - 107048 (2023) Semantic Scholar
  6. 6. 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 (+6 著者) Fan-Yan Wei
      Nucleic acids research (2023) Semantic Scholar
  7. 7. Structural and thermodynamic insights into antibody light chain tetramer formation through 3D domain swapping. Takahiro Sakai; Tsuyoshi Mashima; Naoya Kobayashi; Hideaki Ogata (+6 著者) Shun Hirota
      Nature communications 14: 7807 - 7807 (2023) Semantic Scholar
  8. 8. Assessment of the applicability of the LFC/3D-RISM-SCF scheme for pKa prediction in methanol solutions Ryo Fujiki; Toru Matsui; Yasuteru Shigeta; Norio YoshidaHaruyuki Nakano
      Chemistry Letters 53: (2023) Semantic Scholar
  9. 9. 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 (+12 著者) Warinthorn Chavasiri
      Scientific Reports 13: (2023) Semantic Scholar
  10. 10. 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 (+5 著者) Siwaporn Boonyasuppayakorn
      Antiviral research 220: 105753 - 105753 (2023) Semantic Scholar
  11. 11. Deciphering the Potential of Multidimensional Carbon Materials for Surface-Enhanced Raman Spectroscopy through Density Functional Theory Xuke Tang; Naoki Kishimoto; Yasutaka Kitahama; Ting-Ting You (+4 著者) Keisuke Goda
      The Journal of Physical Chemistry Letters (2023) Semantic Scholar
  12. 12. Structure-yeast α-glucosidase inhibitory activity relationship of 9-O-berberrubine carboxylates. Duy Vu Nguyen; Kowit Hengphasatporn; Ade Danova; Aphinya Suroengrit (+4 著者) Warinthorn Chavasiri
      Scientific reports 13: 18865 - 18865 (2023) Semantic Scholar
  13. 13. 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 (+7 著者) Toshihide Okajima
      ACS Catalysis 12403 - 12413 (2023) Semantic Scholar
  14. 14. 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 (+6 著者) Osamu Sato
      Journal of the American Chemical Society (2023) Semantic Scholar
  15. 15. Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches Pojtanadithee, Piyatida; Hengphasatporn, Kowi; Suroengrit, Aphinya; Boonyasuppayakorn, Siwaporn (+11 著者) Thanyada
      Journal of chemical information and modeling (2023) Semantic Scholar
  16. 16. 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 (+2 著者) Ryuhei Harada
      Bulletin of the Chemical Society of Japan 96: 677 - 685 (2023) Semantic Scholar
  17. 17. Designing Potent α-Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives Thi-Hong-Truc Phan; Kowit Hengphasatporn; Yasuteru Shigeta; Wanting Xie (+2 著者) Warinthorn Chavasiri
      ACS Omega 8: 26340 - 26350 (2023) Semantic Scholar
  18. 18. 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, RyuheiShigeta, Yasuteru
      Journal of agricultural and food chemistry 71: 9528 - 9537 (2023) Semantic Scholar
  19. 19. 1T/1H-SnS2 Sheets for Electrochemical CO2 Reduction to Formate Kawabe, Yusuke; Ito, Yoshikazu; Hori, Yuta; Kukunuri, Suresh (+7 著者) Takahashi, Yasufumi
      ACS nano 17: 11318 - 11326 (2023)
  20. 20. Sulfonylated Indeno[1,2-c]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors Hengphasatporn, Kowi; Aiebchun, Thitinan; Mahalapbutr, Panupong; Auepattanapong, Atima (+6 著者) Thanyada
      ACS omega 8: 19645 - 19655 (2023) Semantic Scholar
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  1. 1. Hydrogenomics: The Science of Fully Utilizing Hydrogen Hori, Yuta; Nishikawa, Koji; Shigeta, Yasuteru; Higuchi, Yoshiki
    共立出版 2023年4月
  2. 2. 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)
    Springer 2021年1月 (ISBN: 9789811592355)
  3. 3. 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)
    Springer 2021年1月 (ISBN: 9789811592355)
  4. 4. 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)
    2019年1月
  5. 5. 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)
    2017年6月 (ISBN: 9783319502540)
  6. 6. 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)
    2016年6月
  7. 7. 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)
    2014年10月
  8. 8. Quantum mechanics Chap. 17 Shigeta,Yasuteru (担当:分担執筆, 範囲:Quantal Cumulant Mechanics as Extended Ehrenfest Theorem)
    InTech open 2013年4月
  9. 9. 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)
    Springer 2012年10月
  10. 10. 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)
    Springer 2009年10月
  11. 11. 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)
    SPRINGER 2009年1月 (ISBN: 9789048129843)
  12. 12. 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)
    Springer 2008年10月
  13. 13. 物性量子化学入門 重田,育照 (担当:分担執筆, 範囲:第１３、１４章)
    講談社 2004年9月

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