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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

121. SSXRDとSMARCB1のヌクレオソーム酸性パッチをめぐる競合 ― SS18–SSX駆動滑膜肉腫の分子基盤石場, 智彬; 堀越直樹; 高橋花南; 宮ノ入, 洋平; 渋谷綾音; 谷, 一寿; Hengphasatporn, Kowi; 古寺哲幸; 吉尾, 隆稀; 小淵里恵; 川口敦史; 重田育照; 竹中聡; 胡桃坂仁志; 岩崎, 憲治
BMB2026合同大会
122. Integrated Computational Chemistry Methods for Protein Function Analysis and Drug Discovery SHIGETA, Yasuteru
Recent trends in computer simulation in Physics, Chemistry and Biology 招待有り
123. A novel enzymatic reaction mechanism analysis method using QM/MM MD SHIGETA, Yasuteru
Pacifichem 2025 招待有り
124. A novel enzymatic reaction mechanism analysis method using QM/MM MD SHIGETA, Yasuteru
International Conference on Modeling Chemical and Biological (Re)Activity (MCBR-2025) 招待有り
125. Integrated Computational Chemistry Methods for Protein Function Analysis and Drug Discovery SHIGETA, Yasuteru
Asia Hub for e-Drug Discovery 2025 (AHeDD2025) 招待有り
126. A novel enzymatic reaction mechanism analysis method using QM/MM MD SHIGETA, Yasuteru
ACS Digital Global Virtual Symposium: Development of Theoretical Methods, Algorithms and Applications to Relevant Chemical Problems ACS 招待有り
127. Computational studies on structure-function relationship of metalloproteins SHIGETA, Yasuteru
21st International Conference on Biological Inorganic Chemistry (ICBIC) 2025 招待有り
128. A novel enzymatic reaction mechanism analysis method using QM/MM MD SHIGETA, Yasuteru
20th Asian Chemistry Congress (AsiaChem 2025) 招待有り
129. Computational studies on structure-function relationship of metalloproteins SHIGETA, Yasuteru
Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11) 招待有り
130. Deciphering the functional and physiological implications of a singular amino acid divergence in PRMT1 Yuan, Yao; MOTOMURA, Kaori; Hengphasatporn, Kowi; KAKO, Koichiro; SHIGETA, Yasuteru; DAITOKU, Hiroaki; FUKAMIZU, Akiyoshi
The Protein Society 39th Annual Symposium
131. Development of Structure- and AI-driven Lead Compound Generation System Kudo, Genki; Nakajima, Shota; Ichikawa, Yudai; Hirao, Takumi; Yoshino, Ryunosuke; Kamijima, Hitoshi; Shigeta, Yasuteru; HIROKAWA, Takatsugu
ACS Spring 2025 米国化学会
132. 3D-RISM理論を用いた変異型human-ZIP8に関する理論的研究藤木, 涼; Kowit, Hengphasatporn; 重田, 育照
日本コンピュータ化学会2024年秋季年会
133. 3D-RISM理論を用いた変異型ZIP8のイオン輸送に関する理論的研究藤木, 涼; Kowit, Hengphasatporn; 重田, 育照
凝縮系の理論化学2025
134. Dynamical Interaction Analysis of Protein Interaction by Machine Learning Method SHIGETA, Yasuteru
International Symposium on Computational Molecular Science and Machine Learning 招待有り
135. Theoretical investigations on singlet fission and triplet-triplet annihilation up-conversion SHIGETA, Yasuteru
2024 International Symposium on Quantum Dynamics of Complex Systems 招待有り
136. Dynamical Interaction Analysis of Protein Interaction by Machine Learning Method SHIGETA, Yasuteru
27th International Annual Symposium on Computational Science and Engineering 招待有り
137. 分子クラスターを学習データに用いた機械学習ポテンシャルの凝縮系への適用渡辺, 七都稀; 堀, 優太; 杉澤, 宏樹; 井田, 朋智; 庄司, 光男; 重田, 育照
第47回ケモインフォマティクス討論会
138. Autism-associated Sparcl1/Hevin mutant has impacts on persistent angiogenesis TAKETOMI, Takumi; YASUDA, Takunori; UEDA, Kentaro; MORITA, Rikuri; SHIGETA, Yasuteru; Mizuno, Seiya; TAKAHASHI, Satoru; HARADA, Ryuhei; TSURUTA, Fuminori
Society for Neuroscience 2024
139. トリプルネガティブ乳癌における非転移性メラノーマタンパク質 B による腫瘍免疫制御機構川西, 邦夫; Thuylinh, Dangcao; 沖田, 結花里; 渡邊, 幸秀; 橋本, 幸枝; Kowit, Hengphasatporn; 岡谷千晶; 木村, 隆治; 白谷, 理恵; 坂東, 裕子; 山崎, 聡; 重田, 育照; 久野, 敦; 加藤, 光保
第83回日本癌学会学術総会
140. Hit-to-Lead最適化を目的とした立体構造に基づくリガンド伸長サイト予測工藤玄己; 平尾巧; 吉野龍ノ介; 重田育照; 広川, 貴次
第23回日本蛋白質科学会年会