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. 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)
  2. 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 (2021)
  3. Could London Dispersion Force Control Regioselective (2 + 2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes Takashi Ikawa, Yuta Yamamoto, Akito Heguri, Yutaka Fukumoto, Tomonari Murakami, Akira Takagi, Yuto Masuda, Kenzo Yahata, Hiroshi Aoyama, Yasuteru Shigeta, Hiroaki Tokiwa, Shuji Akai 143 (29) 10853 - 10859 (2021)
  4. Ion-pairing pi-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins Yoshifumi Sasano, Hiroki Tanaka, Yohei Haketa, Yoichi Kobayashi, Yukihide Ishibashi, Tatsuki Morimoto, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Tsuyoshi Asahi, Hiromitsu Maeda 12 (28) 9645 - 9657 (2021)
  5. Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics Hori, Yuta, Dekura, Shun, Sunairi, Yoshiya, Ida, Tomonori, Mizuno, Motohiro, Mori, Hatsumi, Shigeta, Yasuteru The Journal of Physical Chemistry Letters 12 (22) 5390 - 5394 (2021)
  6. Comparison between the Light-Harvesting Mechanisms of Type-I Photosynthetic Reaction Centers of Heliobacteria and Photosystem I: Pigment Site Energy Distribution and Exciton State. Akihiro Kimura, Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Shigeru Itoh 125 (15) 3727 - 3738 (2021)
  7. Comprehensive Predictions of Secondary Structures for Comparative Analysis in Different Species Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada 107735 - 107735 (2021)
  8. 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)
  9. 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 127847 - 127847 (2021)
  10. 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) 148356 - 148356 (2021)
  11. 環状ペプチドの膜透過における溶媒和自由エネルギー計算 栁, 昂輝, 原田, 隆平, 満田, 祐樹, 重田育照 日本コンピュータ化学会 19 (4) 125 - 127 (2021)
  12. 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)
  13. 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 19 (4) 131 - 132 (2021)
  14. In Silico Mutational Analyses Reveal Different Ligand-Binding Abilities of Double Pockets of Medaka Fish Taste Receptor Type 1 Essential for Efficient Taste Recognitions Hayato Aida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada (2021)
  15. AnalysisFMO Toolkit: A PyMOL Plugin for 3D-Visualization of Interaction Energies in Proteins (3D-VIEP) Calculated by the FMO Method Takaki Tokiwa, Shogo Nakano, Hiroaki Tokiwa, Yasuteru Shigeta 357 - 370 (2021)
  16. Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies Hirotaka Kitoh-Nishioka, Ryuma Sato, Yasuteru Shigeta, Koji Ando 391 - 405 (2021)
  17. Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration Hirotaka Kitoh-Nishioka, Hiroaki Umeda, Yasuteru Shigeta 77 - 90 (2021)
  18. Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei Bulletin of the Chemical Society of Japan 94 (1) 97 - 105 (2021)
  19. 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)
  20. 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)

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