重田 育照(シゲタ ヤステル)
- 査読付き学術雑誌・国際会議論文
- Distribution of Counter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study
Takahashi Teruyuki; Harada Ryuhei; Shigeta Yasuteru
CHEMISTRY LETTERS/49(4)/pp.361-363, 2020-04 - Understanding the Detection Mechanisms and Ability of Molecular Hydrogen on Three-Dimensional Bicontinuous Nanoporous Reduced Graphene Oxide
Ito Yoshikazu; Kayanuma Megumi; Shigeta Yasuteru; Fujita ...
Materials/13(10), 2020-05 - Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine
Shoji Mitsuo; Abe Y.; Boero M.; Shigeta Y.; Y. Nishida
Physical Chemistry Chemical Physics, 2020-05 - Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing
Murakawa T.; Kurihara K.; Shoji Mitsuo; Shibazaki C.; Sun...
Proceedings of the National Academy of Sciences of the United States of America/117(20)/pp.10818-10824, 2020-04 - 計算化学的手法による水/オクタノール分配係数の研究
兒玉 浩一; Arwansyah Muhammad Saleh; 川口 一朋; 松井 亨; 重田 育照; 長尾 秀実
Journal of Computer Chemistry, Japan/18(5)/pp.241-243, 2019 - Target Identification using Homopharma and Network-based Method for Predicting Compounds against Dengue Virus-Infected Cell
Hengphasatporn K.; Plaimas K.; Suratanee A.; Wongsriphisa...
Molecules/25(8), 2020-04 - Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study
Hengphasatporn K.; Garon A.; Wolschann P.; Langer T.; Shi...
Scientia Pharmaceutica/88(1), 2020-01 - Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I
Kitoh-Nishioka Hirotaka; Shigeta Yasuteru; Itoh Shiger...
The journal of physical chemistry. B/124(2)/pp.389-403, 2020-01 - Intramolecular Mode Coupling of the Isotopomers of Water: A Non-Scalar Charge Density-Derived Perspective
Tian T.; Xu T.; Kirk S.; Rongde I.T.; Tan Y.B.; Manzhos ...
Physical Chemistry Chemical Physics/22(4)/pp.2509-2520, 2020-01 - Estimation of Acid Dissociation Constants (pKa) of N-containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions
Hengphasatporn K.; Matsui T.; Shigeta Yasuteru
Chemistry Letters/49(3)/pp.307-310, 2020-03 - Distribution of Conter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study
Takahashi T.; Harada R.; Shigeta Yasuteru
Chemistry Letters/4(49)/pp.361-363, 2020-04 - Protein Dynamics and the Folding Degree
Vladimir Sladek; Harada Ryuhei; Shigeta Yasuteru
Journal of Chemical Information and Modeling/60(3)/pp.1559-1567, 2020-03 - レアイベントサンプリング法の開発と応用研究
原田 隆平; Sladek Vladimir; 重田育照
日本コンピュータ化学会/18(5)/pp.199-201, 2019-12 - Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics
Hori Yuta; Suetake Toshiya; Shiota Yoshihito; Yoshizawa ...
ACS Applied Polymer Materials/2(4)/pp.1561-1568, 2020-02 - Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Harada Ryuhei; Sladek Vladimir; Shigeta Yasuteru
Journal of chemical information and modeling/59(12)/pp.5198-5206, 2019-12 - Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site
Machida Yasuhiro; Murakawa Takeshi; Sakai Akiko; Shoji M...
Journal of biochemistry/167(4)/pp.357-364, 2019-11 - Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein Dynamics
Harada Ryuhei; Sladek Vladimir; Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/15(9)/pp.5144-5153, 2019-09 - Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency
Harada Ryuhei; Shigeta Yasuteru
JOURNAL OF CHEMICAL INFORMATION AND MODELING/59(9)/pp.3919-3926, 2019-09 - Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
Shoji Mitsuo; Isobe Hiroshi; Shen Jian-Ren; Suga Mich...
CHEMICAL PHYSICS LETTERS/730/pp.416-425, 2019-09 - Pyrrole-Based π-System-Pt Complexes: Chiroptical Properties and Excited-State Dynamics with Microsecond Triplet Lifetimes
Hirata Goki; Kobayashi Yoichi; Sato Ryuma; Shigeta Yasut...
Chemistry (Weinheim an der Bergstrasse, Germany)/25(37)/pp.8797-8804, 2019-07 - First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma Megumi; Shoji Mitsuo; Furuya Kenji; Kamiya K...
The journal of physical chemistry. A/123(26)/pp.5633-5639, 2019-07 - Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface
Ohto Tatsuhiko; Dodia Mayank; Xu Jianhang; Imoto Sho; ...
The journal of physical chemistry letters/10(17)/pp.4914-4919, 2019-08 - Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking
Harada Ryuhei; Yoshino Ryunosuke; Nishizawa Hiroaki; Shig...
Journal of molecular graphics & modelling/92/pp.94-99, 2019-07 - Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules
Harada Ryuhei; Shigeta Yasuteru
Advances in Quantum Chemistry/(78)/pp.129-147, 2019-02 - Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada Masaki; Saito Shohei; Tanaka Sei'ichi; Sato Ryuma; Y...
Journal of the American Chemical Society/139/pp.15792-15800, 2017-10 - さらに表示...
- Distribution of Counter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study