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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

紫外線で壊れたDNAをどう直す？光で働く修復酵素のしくみを解明　～DNA修復に不可欠な"光の第一ステップ"を捉えることに成功～

2025-09-01

重田 育照
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. Structural and biochemical differences between non-catalytic and catalytic antibodies Uda, Taizo; Kato, Ryuichi; Shigeta, Yasuteru; Hirota, Shun (+6 著者) Hifumi, Emi
      MABS 17: (2025)
  2. 2. Tumor-expressed GPNMB orchestrates Siglec-9+ TAM polarization and EMT to promote metastasis in triple-negative breast cancer Dang Cao; Thuy Linh; Kawanishi, Kunio; Hashimoto, Sachie (+14 著者) Kato, Mitsuyasu
      Proceedings of the National Academy of Sciences of the United States of America 122: (2025)
  3. 3. Protein arginine methylation regulates anti-inflammatory programming in response to aging stress Yuan, Yao; Motomura, Kaori; Kim, Jun-Dal; Hengphasatporn, Kowi (+8 著者) Fukamizu, Akiyoshi
      ISCIENCE (2025)
  4. 4. Mechanistic Insights into PRRSV Inhibition through CD163-SRCR5 Blockade by PRRSV/CD163-IN-1 Thitayanuwat, Prawi; Hengphasatporn, Kowi; Chankhamhaengdecha, Surang; Shigeta, Yasuteru
      JOURNAL OF PHYSICAL CHEMISTRY LETTERS 16: 6286 (2025)
  5. 5. Mechanistic Insights into Enhanced Reactivation of Organophosphate-Inhibited Enzymes by Methyl-Substituted 2-Pralidoxime Analogs Naweephattana, Phiphob; Kongkaew, Nalinee; Surawatanawong, Panida; Kungwan, Nawee (+7 著者) Alisa S.
      JOURNAL OF PHYSICAL CHEMISTRY B 129: 5698 (2025)
  6. 6. Growth inhibitory factor/metallothionein-3 is a sulfane sulfur-binding protein Shinkai, Yasuhiro; Ding, Yunjie; MATSUI, Toru; Devitt, George (+8 著者) Kumagai, Yoshito
      eLife (2025)
  7. 7. 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)
  8. 8. Identification of novel TMEM16A blockers through integrated virtual screening, molecular dynamics, and experimental studies Sangkhawasi, Mattanun; Pitaktrakul, Wichuda; Khumjiang, Rungtiwa; Shigeta, Yasuteru (+3 著者) Thanyada
      Scientific reports 15: (2025)
  9. 9. Regulatory mimicry of cyclin-dependent kinases by a conserved herpesvirus protein kinase Koyanagi, Naoto; Hengphasatporn, Kowi; Kato, Akihisa; Nobe, Moeka (+4 著者) Kawaguchi, Yasushi
      Proceedings of the National Academy of Sciences of the United States of America 122: (2025)
  10. 10. 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)
  11. 11. 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)
  12. 12. Reaction Mechanism Path Sampling Based on Parallel Cascade Selection QM/MM Molecular Dynamics Simulation: PaCS-Q Duan, Lian; HENGPHASATPORN, Kowi; Harada, Ryuhei; Shigeta, Yasuteru
      JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2025)
  13. 13. 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)
  14. 14. 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)
  15. 15. Atomistic insights into domain swapping mechanisms in antibody light chains: A molecular simulation study Hengphasatporn, Kowi; Duan, Lian; Shigeta, Yasuteru
      BIOPHYSICAL JOURNAL 124: 47A (2025)
  16. 16. 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 Sinsulpsiri, Silpsiri; Nishii, Yuji; Xu-Xu, Qing-Feng; Miura, Masahiro (+13 著者) Thanyada
      SCIENTIFIC REPORTS 15: (2025)
  17. 17. 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)
  18. 18. 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
  19. 19. 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)
  20. 20. 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)
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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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