Shigeta Yasuteru
- Refereed academic journal/Refereed international conference paper
- 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)/pp.4021-4029, 2020-08 - Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties
Haketa Yohei; Miyasue Mika; Kobayashi Yoichi; Sato Ryuma...
Journal of the American Chemical Society/142(38)/pp.16420-16428, 2020-08 - Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase
Shoji Mitsuo; Abe Yukihiro; Boero Mauro; Shigeta Yasuter...
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/22(29)/pp.16552-16561, 2020-08 - Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations
Mitsuta Yuki; Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/16(6)/pp.3869-3878, 2020-06 - Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms
Nutho Bodee; Mahalapbutr Panupong; Hengphasatporn Kowi...
BIOCHEMISTRY/59(18)/pp.1769-1779, 2020-05 - Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins
Harada Ryuhei; Vladimir Sladek; Yasuteru Shigeta
Journal of Chemical Information and Modeling/59(12)/p.5198, 2019-11 - The Dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is Driven by Their Structural Flexibilities
Yasuda Takunori; Shigeta Yasuteru; Harada Ryuhei
Chemistry Letters/49(7)/pp.785-788, 2020-04 - Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins
Aida Hayato; Shigeta Yasuteru; Harada Ryuhei
Chemistry Letters/49(7)/pp.798-801, 2020-04 - First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma Megumi; Shoji Mitsuo; Furuya Kenji; Kamiya Kats...
The Journal of Physical Chemistry A/123(26)/pp.5633-5639, 2019-06 - 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 - The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method
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 - Developments of Rare Event Sampling Methods for Proteins
原田 隆平; Sladek Vladimir; 重田育照
Journal of Computational Chemistry Japan/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 - more...
- Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics