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

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

1 2 3 … 29 »

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

21. 高電位鉄硫黄タンパク質の活性中心の構造と電子状態についての理論的解析佐藤, 綾香; 堀, 優太; 重田, 育照
日本化学会第102春季年会(2022) 2022年3月23日
22. 量子化学計算によるコハク酸イミダゾリウム結晶中のプロトン伝導機構解析堀, 優太; 出倉駿; 井田, 朋智; 水野, 元博; 森, 初果; 重田, 育照
日本化学会第102春季年会 (2022) 2022年3月23日
23. Structural Transition Involving Molecular Dynamics and Anhydrous Proton Conductivity in Imidazolium Hydrogen Dicarboxylates Shun, Dekura; Yoshiya, Sunairi; Kei, Okamoto; Fumitaka, Takeiri; Genki, Kobayashi; Hori, Yuta; Shigeta, Yasuteru; Mori, Hatsumi
The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021) 2021年12月16日
24. Local structures and molecular dynamics in the proton-conducting imidazolium hydrogen succinate Hori, Yuta; Dekura, Shun; Ida, Tomonori; Mizuno, Motohiro; Mori, Hatsumi; Shigeta, Yasuteru
The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021) 2021年12月16日
25. Structural Transition Involving Molecular Dynamics and Anhydrous Proton Conductivity in ImidazoliumHydrogen Dicarboxylates Shun, Dekura; Yoshiya, Sunairi; Kei, Okamoto; Fumitaka, Takeiri; Genki, Kobayashi; Hori, Yuta; Shigeta, Yasuteru; Mori, Hatsumi
The 2021 International Chemical Congress of Pacific Basin Societies (Pacifichem 2021) 2021年12月16日
26. Local structures and molecular dynamics in the anhydrous proton-conducting PVPA-Im composite Hori, Yuta; Suetake, Toshiya; Ida, Tomonori; Mizuno, Motohiro; Shigeta, Yasuteru
The Material Research Meeting 2021 (MRM2021) 2021年12月13日
27. Elucidation of Dnmt1 Activation Mechanism by Ubiquitinated Histones Using Molecular Dynamics Simulations Yasuda, Takunori; Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
第44回日本分子生物学会年会 2021年12月
28. Structural Diversity of Metallothionein Revealed by Using Molecular Dynamics Simulations Morita, Rikuri; Shigeta, Yasuteru; Harada, Ryuhei
第44回日本分子生物学会年会 2021年12月
29. 量子化学計算による有機結晶中のプロトン伝導機構の理論解析堀, 優太; 出倉, 駿; 井田, 朋智; 水野, 元博; 森, 初果; 重田, 育照
第15回物性科学領域横断研究会 (領域合同研究会) 2021年11月26日招待有り
30. 結晶成長によるアミノ酸キラル増幅に関する理論的研究渡辺, 七都稀; 庄司, 光男; 堀, 優太; 重田, 育照
日本コンピュータ化学会2021年秋季年会 2021年11月2日
31. DNAメチル基転移酵素阻害剤のアイソフォーム選択性の解明工藤, 玄己; 重田, 育照; 原田, 隆平; 広川, 貴次; 吉野, 龍ノ介
日本コンピュータ化学会2021年秋季年会 2021年11月2日
32. Classification of Intrinsically Disordered Regions involved in Liquid-Liquid Phase Separation Using the Novel Score Aida, Hayato; Harada, Ryuhei; Shigeta, Yasuteru; Tomii, Kentaro
第59回日本生物物理学会年会 2021年11月
33. Prediction of binding mechanism for DNA methyltransferase 3A selective inhibitor using molecular simulation approach Kudo, Genki; Shigeta, Yasuteru; Harada, Ryuhei; Hirokawa, Takatsugu; Yoshino, Ryunosuke
CBI学会2021年大会 2021年10月26日
34. コハク酸イミダゾリウム結晶中のプロトン伝導機構の理論的解析堀, 優太; 出倉, 駿; 井田, 朋智; 水野, 元博; 森, 初果; 重田, 育照
第15回分子科学討論会 2021年9月18日
35. 隕石中でのアミノ酸キラル増幅機構についての理論的研究渡辺, 七都稀; 庄司, 光男; 堀, 優太; 重田, 育照
第15回分子科学討論会 2021年9月18日
36. 酸化型[NiFe]ヒドロゲナーゼ活性中心の電子状態計算堀, 優太; 石川, 航平; 庄司, 光男; 重田, 育照
量子生命科学会第3回大会 2021年9月16日
37. ヘモグロビンM IwateとM Bostonにおけるヘム-チロシン結合の振動分光，結晶構造，理論計算による解析長友重紀; 寺田拓人; 庄司光男; 重田育照; 中谷清治; 廣田俊; 北川禎三; 長井雅子; 大木規央; 朴三用; 柴山修哉
第47回生体分子科学討論会（オンライン） 2021年6月4日第47回生体分子科学討論会実行委員会
38. 分子動力学計算で解明する維持メチル化酵素 DNMT1の活性化メカニズム保田, 拓範; 森田, 陸離; 重田, 育照; 原田, 隆平
第21回日本蛋白質科学会年会 2021年6月招待有り
39. 統計モデルを用いた天然変性領域の特徴抽出のための新たなスコア會田, 勇斗; 原田, 隆平; 重田, 育照; 富井, 健太郎
第21回日本蛋白質科学会年会 2021年6月
40. タンパク質二次構造の網羅的予測森田, 陸離; 原田, 隆平; 重田, 育照
第21回日本蛋白質科学会年会 2021年6月