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
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

 

論文 / Publication

  1. Structural and functional characterization of nylon hydrolases Negoro, Seiji, Kato, Dai-Ichiro, Ohki, Taku, Yasuhira, Kengo, Kawashima, Yasuyuki, Nagai, Keisuke, Takeo, Masahiro, Shibata, Naoki, Kamiya, Katsumasa, Shigeta, Yasuteru Methods in enzymology 648 357 - 389 (2021)
  2. Structure, solubility, and permeability relationships in a diverse middle molecule library Miyachi, Hiroyuki, Kanamitsu, Kayoko, Ishii, Mayumi, Watanabe, Eri, Katsuyama, Akira, Otsuguro, Satoko, Yakushiji, Fumika, Watanabe, Mizuki, Matsui, Kouhei, Sato, Yukina, Shuto, Satoshi, Tadokoro, Takashi, Kita, Shunsuke, Matsumaru, Takanori, Matsuda, Akira, Hirose, Tomoyasu, Iwatsuki, Masato, Shigeta, Yasuteru, Nagano, Tetsuo, Kojima, Hirotatsu, Ichikawa, Satoshi, Sunazuka, Toshiaki, Maenaka, Katsumi Bioorganic & medicinal chemistry letters 37 (2021)
  3. Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase Yamasaki, Sotaro, Shoji, Mitsuo, Kayanuma, Megumi, Sladek, Vladimir, Inaoka, Daniel Ken, Matsuo, Yuichi, Shiba, Tomoo, Young, Luke, Moore, Anthony L, Kita, Kiyoshi, Shigeta, Yasuteru Biochimica et biophysica acta. Bioenergetics 1862 (4) (2021)
  4. Computational Analysis Reveals a Critical Point Mutation in the -Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus Yamamoto, Yuta, Nakano, Shogo, Seki, Fumio, Shigeta, Yasuteru, Ito, Sohei, Tokiwa, Hiroaki, Takeda, Makoto Molecules (Basel, Switzerland) 26 (5) (2021)
  5. プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明 Hori, Yuta, Suetake, Toshiya, Ida, Tomonori, Mizuno, Motohiro, Shigeta, Yasuteru The Journal of Computer Chemistry, Japan (2021)
  6. The Folding of Trp-cage is Regulated by Stochastic Flip of the Side Chain of Tryptophan Yasuda, Takunori, Shigeta, Yasuteru, Harada, Ryuhei CHEMISTRY LETTERS 50 (1) 162 - 165 (2021)
  7. Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties Nakamura, Kazuto, Sugiura, Shinya, Araoka, Fumito, Aya, Satoshi, Takanishi, Yoichi, Watanabe, Go, Sato, Ryuma, Shigeta, Yasuteru, Maeda, Hiromitsu Organic letters 23 (2) 305 - 310 (2021)
  8. Agonist and Antagonist-Diverted Twisting Motions of a Single TRPV1 Channel Fujimura, Shoko, Mio, Kazuhiro, Kuramochi, Masahiro, Sekiguchi, Hiroshi, Ikezaki, Keigo, Mio, Muneyo, Hengphasatporn, Kowit, Shigeta, Yasuteru, Kubo, Tai, Sasaki, Yuji C JOURNAL OF PHYSICAL CHEMISTRY B 124 (51) 11617 - 11624 (2020)
  9. Molecular Mechanism for the Actin-Binding Domain of alpha-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments Morita, Rikuri, Nakano, Kentaro, Shigeta, Yasuteru, Harada, Ryuhei JOURNAL OF PHYSICAL CHEMISTRY B 124 (39) 8495 - 8503 (2020)
  10. Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase Shoji, Mitsuo, Murakawa, Takeshi, Boero, Mauro, Shigeta, Yasuteru, Hayashi, Hideyuki, Okajima, Toshihide RSC ADVANCES 10 (63) 38631 - 38639 (2020)
  11. Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro Chemistry Letters 50 (1) 17 - 20 (2020)
  12. Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro Chemistry Letters (2020)
  13. Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Koji Ando 153 (10) 104104 (2020)
  14. Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity Siwaporn Boonyasuppayakorn, Thanaphon Saelee, Peerapat Visitchanakun, Asada Leelahavanichkul, Kowit Hengphasatporn, Yasuteru Shigeta, Thao Nguyen Thanh Huynh, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri 25 (18) (2020)
  15. Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada 60 (8) 4021 - 4029 (2020)
  16. Reaction mechanism of: N-cyclopropylglycine oxidation by monomeric sarcosine oxidase Mitsuo Shoji, Yukihiro Abe, Mauro Boero, Yasuteru Shigeta, Yoshiaki Nishiya 22 (29) 16552 - 16561 (2020)
  17. Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties Haketa, Yohei, Miyasue, Mika, Kobayashi, Yoichi, Sato, Ryuma, Shigeta, Yasuteru, Yasuda, Nobuhiro, Tamai, Naoto, Maeda, Hiromitsu Journal of the American Chemical Society 142 (38) 16420 - 16428 (2020)
  18. Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics Yasuda, Takunori, Shigeta, Yasuteru, Harada, Ryuhei Journal of chemical information and modeling 60 (8) 4021 - 4029 (2020)
  19. Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins Hayato Aida, Yasuteru Shigeta, Ryuhei Harada 49 (7) 798 - 801 (2020)
  20. The dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is driven by their structural flexibilities Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada 49 (7) 785 - 788 (2020)

researchmap の論文リストを表示する Show the publication list on researchmap

※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