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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. 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
2. 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
3. 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
4. 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
5. 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
6. 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 (2026) Semantic Scholar
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
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. 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
19. Analysis of the Porcine Reproductive and Respiratory Syndrome Virus Nucleocapsid Interactome Duangnapa Kovanich; Kunjimas Ketsuwan; Kowit Hengphasatporn; Chutima Thepparit (+7 著者) Sanipa Suradhat
Journal of Proteome Research (2025) Semantic Scholar
20. Discovery of anti-inflammatory compounds from the stem bark of Garcinia latissima through in vitro and in silico approaches Sukandar, Edwin R.; Darai, Nitchakan; Chatwichien, Jaruwan; Wongsuwan, Sutthida (+11 著者) Aonbangkhen, Chana
SCIENTIFIC REPORTS 16: (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

161. 還元型高電位鉄硫黄タンパク質の鉄硫黄クラスターの電子状態と周囲のアミノ酸が与える影響堀, 優太; 佐藤, 綾香; 重田, 育照
第25回理論化学討論会
162. タンパク質の構造機能-相関に対する計算科学的研究?応用篇? 重田, 育照
生命金属科学夏の合宿招待有り
163. The mechanism of ASD-associated Sparcl1/Hevin mutant underlying pathogenesis 武富, 巧; 保田, 拓範; 森田, 陸離; 重田, 育照; 原田, 隆平; 鶴田, 文憲
第16回神経発生討論会
164. ASD-associated SPARCL1 mutant accumulates in the endoplasmic reticulum: implication for a novel mechanism underlying ASD pathogenesis Taketomi, Takumi; Yasuda, Takunori; Morita, Rikuri; Shigeta, Yasuteru; Mizuno, Seiya; Takahashi, Satoru; Harada, Ryuhei; Tsuruta, Fuminori
36th International mammalian Genome society
165. 化合物の膜透過プロセスを紐解く自由エネルギー計算手法の開発原田, 隆平; 森田, 陸離; 重田, 育照
第50回構造活性相関シンポジウム
166. Molecular Dynamics Simulation Reveals Structural Variations of Metallothionein with or without Zinc Ions Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
The 8th International Symposium on Metallomics
167. 中分子の膜透過性に対する計算手法の検討高橋, 輝行; HENGPHASATPORN; KOWIT; 原田, 隆平; 重田, 育照
日本コンピューター化学会 2022年秋季年会
168. Enhanced Samplingにおける構造妥当性の評価は外部バイアスを適切に制御する保田, 拓範; 森田, 陸離; 重田, 育照; 原田, 隆平
第36回分子シミュレーション討論会
169. A Computational Study on the Half-Site Activity Mechanism of Homodimeric Tyrosyl tRNA Synthetase Okamoto, Yoshino; Yasuda, Takunori; Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
The 60th Annual Meeting of the Biophysical Society of Japan
170. LogP-corrected Membrane Docking Score Screens Protein-Ligand-Membrane Complexes Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
The 60th Annual Meeting of the Biophysical Society of Japan
171. Structural Validation by the G-factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins Yasuda, Takunori; Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
The 60th Annual Meeting of the Biophysical Society of Japan
172. QM/MMによる酵素反応解析重田, 育照
計算生命科学の基礎９～生命科学のためのシミュレーション技術とデータサイエンス：AI技術の融合、そして医療・創薬への応用まで～招待有り
173. Integrated in silico drug modeling for viral proteins Shigeta, Yasuteru
25th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXV), 招待有り
174. Integrated drug discovery simulations for Covid-19 main protease Shigeta, Yasuteru
Bioinformatics in Torun 2022 招待有り
175. Triplet-Triplet Annihilation Up-conversion Processes of 9,10-diphenylanthracene in solution and solid phases Shigeta, Yasuteru
Materials Science, Engineering and Technology Singapore 招待有り
176. QM/MM studies on structure and function of metalloenzymes Shigeta, Yasuteru
International Symposium in Chemistry 招待有り
177. Computational studies on the structures and functions of metalloproteins Shigeta, Yasuteru
10th Asian Biological Inorganic Chemistry Conference (AsBIC) 招待有り
178. Theoretical analysis on 3D domain-swapped artificial proteins Shigeta, Yasuteru
Pure and Applied Chemistry International Conference (PACCON) 202 招待有り
179. Theoretical studies on the structures and functions of metalloproteins Shigeta, Yasuteru
10th Asia Pacific Association of Theoretical and Computational Chemists (APATCC10) 招待有り
180. Materials informatics study on dopant effect on stabilizing a tetragonal phase of zirconia Shigeta, Yasuteru
4th International Congress on Advanced Materials Sciences and Engineering (AMSE-2023) 招待有り