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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

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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. Iron in Biology: Molecular Structures, Cellular Processes and Living Systems SHIGETA, Yasuteru
2025年6月 (ISBN: 9781837674404)
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. Hydrogenomics: The Science of Fully Utilizing Hydrogen Hori, Yuta; Nishikawa, Koji; Shigeta, Yasuteru; Higuchi, Yoshiki
共立出版 2023年4月
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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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

101. 生物学的レアイベントを再現予測するタンパク質構造サンプリング手法の開発原田, 隆平; 重田, 育照
日本物理学会2018年春季大会 2018年3月23日
102. QM/MM Studies of the Reaction Mechanisms of Metalloenzymes Kayanuma, Megumi; Shoji, Mitsuo; Shigeta, Yasuteru
International Congress on Pure & Applied Chemistry 2018 2018年3月7日招待有り
103. ３重項消光アップコンバージョンの理論解析と物質設計重田,育照
スーパーコンピュータワークショップ2017「機能性材料設計への最新の計算科学アプローチ」 2018年1月23日招待有り
104. Theoretical Analyses on Triplet-triplet Annihilation Processes of 9,10-diphenylanthracene and derivatives in solution Shigeta, Yasuteru
8th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 8) 2017年12月15日招待有り
105. Surface Hopping Simulation on the Photodissociation of Methanol Megumi, Kayanuma; Mitsuo, Shoji; Yuri, Aikawa; Masayuki, Umemura; Yasuteru, Shigeta
CPMD2017 Workshop 2017年10月18日
106. An Enhanced Sampling Method for Searching Conformational Changes of Proteins and Supramolecules Shigeta, Yasuteru
22nd International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXII) 2017年10月16日招待有り
107. Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules Harada, Ryuhei; Shigeta, Yasuteru
22nd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP) 2017年10月16日
108. Computational Studies on Tautmerism in Protein Environment 重田, 育照
第５５回生物物理学会シンポジウム「タンパク質科学におけるケトエノール異性」 2017年9月19日招待有り
109. Triplet-triplet Annihilation Processes of 9,10-diphenylanthracene and derivatives in solution Shigeta, Yasuteru
The 9th Conference of the Asian Consortium on Computational Materials Science 2017年8月8日招待有り
110. Theoretical study on the photodissociation of methanol in the interstellar medium Kayanuma, Megumi; Shoji, Mitsuo; Aikawa, Yuri; Shigeta, Yasuteru; Umemura, Masayuki
The 28th International Conference on Photochemistry (ICP2017) 2017年7月16日
111. Simple conformational search methods for understanding biological functions Shigeta,Yasuteru
10th China-Japan Joint Symposium on Functional Supramolecular Architecture 2017年5月14日招待有り
112. Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study Shigeta,Yasuteru
9th Asian Photochemistry Conference 2016年12月4日
113. Intramolecular Stereodynamic Effects on Ketene-Olefin [2 + 2] Cycloadditions of 2,4-Pentanediol Tether Shigeta,Yasuteru
Stereodynamics 2016 2016年11月6日
114. Cumulant Mechanics for Quantum and Statistical Physics Shigeta, Yasuteru
The 4th International Conference on Molecular Simulation (ICMS) 2016年10月23日招待有り
115. Integrated approach toward rational design of enzyme Shigeta, Yasuteru
Japan-Thai workshop on theoretical and computational chemistry 2016年9月21日招待有り
116. Simple conformational search methods for understanding biological functions Shigeta,Yasuteru
Shanghai Workshop on Frontiers in Molecular Biophysics 2016年7月23日招待有り
117. Efficient Conformational Search Methods for Protein Folding Problems Shigeta, Yasuteru
The nineth Congress of the International Society for Theoretical Chemical Physics (ISTCP 2016) 2016年7月17日
118. A consistent scheme for accurately estimating acid dissociation constant (pKa) and redox potential Shigeta,Yasuteru
4th Changsha Workshop on Theoretical and Computational Chemistry 2016 2016年6月10日招待有り
119. 構造情報に基づくリード化合物自動提案ツールとそのGUI実装工藤, 玄己; 平尾, 巧; 吉野, 龍ノ介; 重田, 育照; 広川, 貴次
第53回構造活性相関シンポジウム
120. 計算機を用いたリード化合物設計システムのユーザーインターフェース実装工藤, 玄己; 平尾, 巧; 吉野, 龍ノ介; 重田, 育照; 広川, 貴次
第42回メディシナルケミストリーシンポジウム