ホーム > 重田 育照/ Shigeta, Yasuteru

重田 育照

Shigeta, Yasuteru

計算科学研究センター , 教授
Center for Computational Sciences , Professor

http://www2.ccs.tsukuba.ac.jp/public/shigeta/shigeta_HP/Top_page.html

http://www2.ccs.tsukuba.ac.jp/people/shigeta/shigeta_personal/Message.html

ISSM best paper

2024-12-10

上殿 明良 蓮沼 隆 重田 育照
室温でスピンの向きを揃えられる分子の種類を増やす共結晶化技術の開発に成功～量子技術を用いた超高感度MRIによる 精密がん診断や治療効果判定に向けて大きく前進～

2024-05-17

堀 優太 重田 育照
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

重田 育照
Bulletin of the Chemical Society of Japan 優秀論文

2023-07-24

原田 隆平 HENGPHASATPORN KOWIT 重田 育照
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 重田 育照 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 重田 育照
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 重田 育照
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

重田 育照
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

重田 育照
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

重田 育照 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

重田 育照 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

重田 育照
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

重田 育照 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

重田 育照
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

重田 育照
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. Enantioselective interactions of aminonitrile dimers Natsuki Watanabe; Yu Komatsu; Koichi Miyagawa; Yuta Hori (+1 著者) Mitsuo Shoji
      Physical Chemistry Chemical Physics (2025) Semantic Scholar
  2. 2. Rationally designed antimicrobial peptides with high selectivity and efficiency against phytopathogenic Ralstonia solanecearum Melvalia Cristin Manik; Nitchakan Darai; Thanyada Rungrotmongkol; Lian Duan (+3 著者) Alisa S. Vangnai
      Science of The Total Environment 976: 179354 (2025)
  3. 3. Structure and catalytic activity of a dihydrofolate reductase-like enzyme from Leptospira interrogans Chandit, Charin; Hengphasatporn, Kowi; Donsuy, Pattraporn; Shigeta, YasuteruWangkanont, Kittikhun
      INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 298: (2025)
  4. 4. Exploring mimosamycin as a Janus kinase 2 inhibitor: A combined computational and experimental investigation Sanachai, Kamonpan; Hengphasatporn, Kowi; Chamni, Supakarn; Suwanborirux, Khani (+5 著者) Thanyada
      COMPUTATIONAL BIOLOGY AND CHEMISTRY 115: (2025)
  5. 5. Pseudo[3]rotaxane and [3]Rotaxane of Per(5-carboxy-5-dehydroxymethyl)-Cyclodextrins Utilizing Carboxylic Acid Dimer as Recognition Units Nakamura, Takashi; Kuwabara, Masamune; Zhang, Haoyang; Okazawa, Kazuki (+2 著者) Nabeshima, Tatsuya
      The Journal of Organic Chemistry 90: 3603 (2025)
  6. 6. Apoprotein Intermolecular Interactions and Heme Insertion for 3D Domain Swapping in Myoglobin Gissi Novientri; Koji Takeda; Lian Duan; Kowit Hengphasatporn (+3 著者) Shun Hirota
      ACS Omega (2025)
  7. 7. Characterization of Delta-7 Alkenone Desaturase in Haptophyte Gephyrocapsa huxleyi Through Heterologous Expression in Tisochrysis lutea Yoneda, Kohei; Kobayashi, Chinatsu; Araie, Hiroya; Morita, Rikuri (+4 著者) Suzuki, Iwane
      MARINE BIOTECHNOLOGY 27: (2025)
  8. 8. Rational Design and Engineering of Conducting Polymers for Chemical Enhancement in Raman Scattering Huanhuan Zhang; Jun Yu Dong; Xuke Tang; Naoki Kishimoto (+16 著者) Keisuke Goda
      Advanced Optical Materials (2025)
  9. 9. Polysulfur-based bulking of dynamin-related protein 1 prevents ischemic sulfide catabolism and heart failure in mice Nishimura, Akiyuki; Ogata, Seiryo; Tang, Xiaokang; Hengphasatporn, Kowi (+11 著者) Nishida, Motohiro
      NATURE COMMUNICATIONS 16: 276 (2025)
  10. 10. Theoretical investigation of sustainable CO2 electroreduction to high-value products utilizing N-doped/BN-modified Triphenylene-Graphdiyne catalysts Sirilak Kongkaew; Manussada Ratanasak; Yasuteru Shigeta; Jun-ya HasegawaVudhichai Parasuk
      Fuel (2025) Semantic Scholar
  11. 11. Experimental and Computational Studies on Domain-Swapped Structure Stabilization of an Antibody Light Chain by Disulfide Bond Introduction. Wahyu Fitriana; Takahiro Sakai; Lian Duan; Kowit Hengphasatporn (+4 著者) Shun Hirota
      Journal of medicinal chemistry 67: 22313 (2024)
  12. 12. Structural Fluctuation in Homodimeric Aminoacyl-tRNA Synthetases Induces Half-of-the-Sites Activity Yoshino Okamoto; Takunori Yasuda; Rikuri Morita; Yasuteru ShigetaRyuhei Harada
      The Journal of Physical Chemistry B (2024) Semantic Scholar
  13. 13. GPNMB is a novel binding partner of FGFR1 that affects tumorigenic potential through AKT phosphorylation in TNBC Elhinnawi; Manar A.; Okita, Yukari; Shigematsu, Katsunobu (+6 著者) Kato, Mitsuyasu
      CANCER SCIENCE Epub: (2024) Semantic Scholar
  14. 14. Design, Synthesis, and Biological Evaluation of Darunavir Analogs as HIV-1 Protease Inhibitors Muhammad Asad Ur Rehman; Hathaichanok Chuntakaruk; Soraat Amphan; Aphinya Suroengrit (+6 著者) Tanatorn Khotavivattana
      ACS Bio & Med Chem Au (2024)
  15. 15. BEMM-GEN: A Toolkit 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 (2024) Semantic Scholar
  16. 16. Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation Ali, Saba; Aman, Aamir; Hengphasatporn, Kowi; Oopkaew, Lipika (+10 著者) Thanyada
      COMPUTATIONAL BIOLOGY AND CHEMISTRY 112: (2024) Semantic Scholar
  17. 17. 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 (+2 著者) Yasuteru Shigeta
      The Journal of Physical Chemistry B (2024) Semantic Scholar
  18. 18. Rational Design of Cyclopentadiene-Based Super- and Hyperacids Based on Aromaticity Mrinal Kanti Si; Yasuteru Shigeta
      The Journal of Physical Chemistry A (2024) Semantic Scholar
  19. 19. A machine learning potential construction based on radial distribution function sampling Natsuki Watanabe; Yuta Hori; Hiroki Sugisawa; Tomonori Ida (+1 著者) Yasuteru Shigeta
      Journal of Computational Chemistry (2024) Semantic Scholar
  20. 20. Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors Toopradab, Borwornlak; Xie, Wanting; Duan, Lian; Hengphasatporn, Kowi (+6 著者) Thanyada
      Bioorganic & medicinal chemistry letters 110: (2024) 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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