重田 育照 / Shigeta, Yasuteru

計算科学研究センター 教授 / Professor, Center for Computational Sciences

関連記事 / Related Articles in COTRE

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
凝集したタンパク質を元に戻す分子Hsp104 の構造を解明
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
Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties
Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms
「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-
COVID-19危機を一緒に考え挑む仲間に逢うワークショップ
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
新型コロナ研究支援 筑波大学「知」活用プログラムウェブサイトを公開
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
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~
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

 

論文 / Publication

  1. Halogenated baicalein as a promising antiviral agent toward SARS-CoV-2 main protease Hengphasatporn, Kowit, Wilasluck, P, Deetanya, P, Wangkanont, K, Chavasiri, W, Visitchanakun, P, Leelahavanichkul, A, Paunrat, W, Boonyasuppayakorn, S, Rungrotmongkol, T, Hannongbua, S, Shigeta, Yasuteru JOURNAL OF CHEMICAL INFORMATION AND MODELING 62 (6) 1498 - 1509 (2022)
  2. Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD Aida, Hayato, Shigeta, Yasuteru, Harada, Ryuhei Materials 15 (4) 1490 (2022)
  3. Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1 Yasuda, Takunori, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei Journal of molecular biology 434 (2) (2022)
  4. Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation Li, Zi, Yang, Yong, Xu, Tianlv, Fruchtl, Herbert, van Mourik, Tanja, Paterson, Martin J, Shigeta, Yasuteru, Kirk, Steven R, Jenkins, Samantha JOURNAL OF COMPUTATIONAL CHEMISTRY 43 (3) 206 - 214 (2022)
  5. Residue Folding Degree-Relationship to Secondary Structure Categories and Use as Collective Variable Sladek, Vladimir, Harada, Ryuhei, Shigeta, Yasuteru International Journal of Molecular Sciences 22 (23) 13042 (2021)
  6. Recent developments of computational methods for pKa pre-diction based on electronic structure theory with solvation models Fujiki, R, Matsui, T, Shigeta, Yasuteru, Nakano, H, Yoshida, N Multidisciplinary Scientific Journal 4 (4) 849 - 864 (2021)
  7. A Free Energy Landscape Analysis of Calmodulin Obtained from an NMR-data Utilized Multi-scale Divide-and-conquer Molecular Dynamics Simulation Shimoyama, Hiromitsu, Shigeta, Yasuteru Life 11 (11) 1241 (2021)
  8. Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate Dekura, Shun, Sunairi, Yoshiya, Okamoto, Kei, Takeiri, Fumitaka, Kobayashi, Genki, Hori, Yuta, Shigeta, Yasuteru, Mori, Hatsumi Solid State Ionics 372 115775 (2021)
  9. Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei The journal of physical chemistry. B 125 (46) 12712 - 12717 (2021)
  10. Control of chirality, bond flexing and anharmonicity in an electric field Li, Zi, Nie, Xing, Xu, Tianlv, Li, Shuman, Yang, Yong, Fruchtl, Herbert, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru, Jenkins, Samantha INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121 (22) (2021)
  11. A post-process to estimate an approximated minimal free energy path based on local centroids Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei CHEMICAL PHYSICS LETTERS 782 (2021)
  12. Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region Xie, Cheng, Shimoyama, Hiromitsu, Yamanaka, Masaru, Nagao, Satoshi, Komori, Hirofumi, Shibata, Naoki, Higuchi, Yoshiki, Shigeta, Yasuteru, Hirota, Shun RSC ADVANCES 11 (59) 37604 - 37611 (2021)
  13. Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads Hengphasatporn, Kowit, Kaewmalai, Benyapa, Jansongsaeng, Somruedee, Badavath, Vishnu Nayak, Saelee, Thanaphon, Chokmahasarn, Thamonwan, Khotavivattana, Tanatorn, Shigeta, Yasuteru, Rungrotmongkol, Thanyada, Boonyasuppayakorn, Siwaporn MOLECULES 26 (22) (2021)
  14. Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons Xu, Tianlv, Nie, Xing, Li, Shuman, Yang, Yong, Fruchtl, Herbert, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru, Jenkins, Samantha CHEMPHYSCHEM 22 (19) 1989 - 1995 (2021)
  15. Integrate in silico studies on the role of nicotinamide adenine dinucleotide (NADH) binding in activating C-terminal binding protein 2 (CtBP2) Tsukasa, Aoyagi, Yoshino, Ryunosuke, Yuki, Mitsuta, Rikuri, Morita, Ryuhei, Harada, Yasuteru, Shigeta Chemistry Letters 51 1 - 4 (2021)
  16. Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations Yanagi, Koki, Mitsuta, Yuki, Takaoka, Kenta, Takahashi, Teruyuki, Hengphasatporn, Kowit, Harada, Ryuhei, Shigeta, Yasuteru Chemistry Letters 50 1964 - 1967 (2021)
  17. Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence Ashida, Sho, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS Epub (2021)
  18. Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins Yasuda, Takunori, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17 (9) 5933 - 5943 (2021)
  19. On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure Saeki, Yuri, Kayanuma, Megumi, Nitta, Aki, Shigeta, Yasuteru, Kawamura, Izuru, Nakagawa, Tetsuya, Ubukata, Takashi, Yokoyama, Yasushi JOURNAL OF ORGANIC CHEMISTRY 86 (18) 12549 - 12558 (2021)
  20. Solvophobicity-directed assembly of microporous molecular crystals Yamagishi, Hiroshi, Tsunoda, Monika, Iwai, Kohei, Hengphasatporn, Kowit, Shigeta, Yasuteru, Sato, Hiroyasu, Yamamoto, Yohei COMMUNICATIONS CHEMISTRY 4 (1) (2021)

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※上記の論文リストは researchmapから取得した論文リストにDOIリンク等の情報を付加したものです。筑波大学研究者総覧(TRIOS)または researchmapの論文リストが更新されると後日反映されます。

論文のオープンアクセス版を読む Check out a freely downloadable version

知財 / Intellectual properties

  1. 15/228,540 : Information Processing Apparatus and Simulation Method 重田,育照
  2. 15/228,873 : Information Processing Apparatus and Simulation Method 重田, 育照
  3. 2015-156702 : 情報処理装置、シミュレーション方法、およびシミュレーションプログ 2. ラム 重田,育照
  4. 2015-156703 : 情報処理装置、指標次元抽出方法、および指標次元抽出プログラム 重田,育照
  5. 2015-032321 : 情報処理、シミュレーションプログラムおよびシミュレーション方法 重田,育照
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発行:筑波大学 URA研究戦略推進室・研究推進部