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

低分子化合物とタンパク質の結合性を簡便に調べるプラットフォームを開発

2026-10-22

HENGPHASATPORN KOWIT DUAN LIAN 重田 育照
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. Catalytic Promiscuity Underpins Metabolic Resistance to Auxinic Herbicides in Echinochloa phyllopogon Chayapakdee, Pattarasuda; Hengphasatporn, Kowi; Yamaguchi, Takuya; Su, Danrui (+5 著者) Iwakami, Satoshi
      Journal of Agricultural and Food Chemistry 74: 19454 (2026)
  2. 2. Highly Dispersed Pt-Decorated Oxygen-Vacancy-Rich MOF-Derived SnO2 Nanostructures on MEMS Hot Plate for ppb-Level Hydrogen Detection Yan, Yong; Lan, Xigui; Li, Yuzhou; Xiong, Zhihao (+9 著者) Huang, Lei
      ACS APPLIED MATERIALS & INTERFACES 18: 24834 (2026) Semantic Scholar
  3. 3. 2-Mercaptophenylboronic acid: a superior alternative to 2-mercaptoethanol for thioester hydrolysis. Kohei Sato; Takaya Yamamoto; Manussada Ratanasak; Yuta Hori (+5 著者) Nobuyuki Mase
      Organic & biomolecular chemistry (2026) Semantic Scholar
  4. 4. A system of paired polyether epoxide hydrolases enables a mouldable enzyme for consecutive ring cyclization cascades. Nana Yabuno; Atsushi Minami; Taro Ozaki; Yuki Owada (+20 著者) Toyoyuki Ose
      Nature chemistry (2026) Semantic Scholar
  5. 5. Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation Natsuki Watanabe; Johannes Kästner; Yuta Hori; Yasuteru Shigeta (+1 著者) Ryuhei Harada
      The Journal of Chemical Physics 164: (2026) Semantic Scholar
  6. 6. Calabanones A-H, chromanone derivatives from the stem bark of Calophyllum calaba and their cytotoxic activities against cancer cells Kaennakam, Sutin; Mulya, Fadjar; Ratanasak, Manussada; Rassamee, Kitiya (+3 著者) Sukandar, Edwin R.
      NATURAL PRODUCTS AND BIOPROSPECTING 16: (2026) Semantic Scholar
  7. 7. Boosting Electron-Hole Charge Separation in CO2 Photoreduction through Fluoroporphyrin-Linked Nickel(II)-Acetylide Frameworks Chen, Lifen; Duan, Lian; Wang, Yidi; Shigeta, Yasuteru (+2 著者) Wong, Wai-Yeung
      CARBON ENERGY (2026) Semantic Scholar
  8. 8. DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO2/PO and TsNCO polymerizations toward polycarbonates and polyurethanes Ratanasak, Manussada; Injongkol, Yuwanda; Shigeta, Yasuteru
      PHYSICAL CHEMISTRY CHEMICAL PHYSICS 28: 8522 (2026) Semantic Scholar
  9. 9. Humidity-Induced Tristate Magnetic Switching in a Self-Healing High-Spin Cluster Material Akagi, Shintaro; Wang, Junhao; Ratanasak, Manussada; Shigeta, Yasuteru (+4 著者) Tokoro, Hiroko
      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2026) Semantic Scholar
  10. 10. Versatile polycationic imidazolium hyper-crosslinked polymers for efficient removal of radioactive iodide and adsorption of metallo-anions Junthod, Kritanan; Srisawat, Pasi; Laoviwat, Pipatpong; Watanabe, Natsuki (+8 著者) Bunchuay, Thanthapatra
      SEPARATION AND PURIFICATION TECHNOLOGY 382: (2026) Semantic Scholar
  11. 11. DFDD: A Cloud-Ready Tool for Distance-Guided Fully Dynamic Docking in Host-Guest Complexation Hengphasatporn, Kowi; Duan, Lian; Harada, Ryuhei; Shigeta, Yasuteru
      JOURNAL OF CHEMICAL INFORMATION AND MODELING (2026) Semantic Scholar
  12. 12. Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3-Triazolium Dihydrogen Phosphate Crystal Nishioka, Kaito; Dekura, Shun; Fujino, Tomoko; Mizuno, Motohiro (+5 著者) Mori, Hatsumi
      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2026) Semantic Scholar
  13. 13. Conformational Gating in Electron Transfer from Cytochrome c to Cytochrome c Oxidase. Wataru Sato; Kowit Hengphasatporn; Atsuhiro Shimada; Takeshi Uchida (+2 著者) Koichiro Ishimori
      The journal of physical chemistry. B 130: 947 (2026) Semantic Scholar
  14. 14. Chlorinated bis-4-hydroxycoumarins suppress flavivirus replication by inhibiting dengue virus type 2 translation and replication Loeanurit, Napha; Phan, Thi-Hong-Truc; Hengphasatporn, Kowi; Chanachanvong, Thanchanok (+12 著者) Boonyasuppayakorn, Siwaporn
      SCIENTIFIC REPORTS 16: (2026) Semantic Scholar
  15. 15. Identification of Sulfonamide-Vinyl Sulfone/Chalcone and Berberine-Cinnamic Acid Hybrids as Potent DENV and ZIKV NS2B/NS3 Allosteric Inhibitors Panupong Mahalapbutr; Kowit Hengphasatporn; Wachirapol Manimont; Ladawan Vajarintarangoon (+5 著者) Thanyada Rungrotmongkol
      International Journal of Molecular Sciences (2025) Semantic Scholar
  16. 16. DFT Study of Boric Acid-Promoted Thioester Hydrolysis via a Concerted Bond-Breaking Mechanism Manussada Ratanasak; Yuta Hori; Kohei Sato; Yasuteru Shigeta
      The Journal of Physical Chemistry A (2025) Semantic Scholar
  17. 17. 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) Semantic Scholar
  18. 18. Chlorinated biscoumarins inhibit chikungunya virus replication in cell-based and animal models. Chidinma Nelson Orji; Naphat Loeanurit; Van-Can Pham; Thi-Hong-Truc Phan (+10 著者) Siwaporn Boonyasuppayakorn
      Emerging microbes & infections 14: 2529889 (2025) Semantic Scholar
  19. 19. Structure of the chromoprotein ovorubin from the golden apple snail (Pomacea canaliculata) Wilasluck, Patcharin; Saw, Wuan-Geok; Tran, Bich Ngoc; Sabat, Grzegorz (+4 著者) Wangkanont, Kittikhun
      PROTEIN SCIENCE 35: (2025) Semantic Scholar
  20. 20. Comprehensive Evaluation of Tectona grandis L.f.: Integrated In Vitro and In Silico Analysis of Steroid 5α-Reductase Inhibition and Anti-Inflammatory Properties Sasimontra Timjan; Kowit Hengphasatporn; Janjira Inprasit; Kornkanok Ingkaninan (+2 著者) Prapapan Temkitthawon
      ACS Omega (2025) Semantic Scholar
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  1. 1. Iron in Biology: Molecular Structures, Cellular Processes and Living Systems SHIGETA, Yasuteru
    2025年6月 (ISBN: 9781837674404)
  2. 2. Quantum Systems in Physics, Chemistry, and Biology: Advances in Concepts and Applications, Progress in Theoretical Chemistry and Physics (Springer) SHIGETA, Yasuteru
    K. Hengphasatporn, Y. Shigeta 2024年6月 (ISBN: 9783031520785)
  3. 3. Hydrogenomics: The Science of Fully Utilizing Hydrogen Hori, Yuta; Nishikawa, Koji; Shigeta, Yasuteru; Higuchi, Yoshiki
    共立出版 2023年4月
  4. 4. 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)
  5. 5. 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)
  6. 6. 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
  7. 7. 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)
  8. 8. 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
  9. 9. 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
  10. 10. 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
  11. 11. 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
  12. 12. 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
  13. 13. 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)
  14. 14. 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
  15. 15. 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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