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
- Redox potential-dependent formation of an unusual His-Trp bond in bilirubin oxidase
Akter Mahfuza; Tokiwa Takaki; Shoji Mitsuo; Nishikawa ...
Chemistry (Weinheim an der Bergstrasse, Germany)/24(68)/pp.18052-18058, 2018-08 - A computational scheme of pK values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme
Fujiki Ryo; Kasai Yukako; Seno Yuki; Matsui Toru; Shi...
Physical chemistry chemical physics : PCCP/20(43)/pp.27272-27279, 2018-08 - Selection rules on initial structures in parallel cascade selection molecular dynamics affect conformational sampling efficiency
Harada Ryuhei; Shigeta Yasuteru
Journal of molecular graphics & modelling/85/pp.153-159, 2018-09 - How Does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?
Harada Ryuhei; Shigeta Yasuteru
CHEMISTRY LETTERS/47(9)/pp.1119-1122, 2018-09 - A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment
Kayanuma Megumi; Kidachi Kaori; Shoji Mitsuo; Komatsu Yu...
Chem Phys Lett/687/pp.178-183, 2017-11 - First-principles study of the formation of glycine-producing radicals from common interstellar species
Sato Akimasa; Kitazawa Yuya; Ochi Toshiro; Shoji Mitsuo; ...
Molecular Astrophysics/10/pp.11-19, 2018-03 - Computational electrochemistry of a novel ferrocene derivative
Ghiami-Shomami Ali; Ghalami-Choobar Bahram; Shigeta Ya...
Journal of molecular graphics & modelling/85/pp.84-90, 2018-08 - In silico strcutral modelling and analysis of elongation factor 1alpha and elongation factor-like proteins.
Kotaro Sakamoto; Megumi Kayanuma; Inagaki Yuji; Tetsuo H...
ACS Omega/4(4)/pp.7308-7316, 2019-04 - Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji Mitsuo; Isobe Hiroshi; Shigeta Yasuteru; Nakajima ...
The journal of physical chemistry. B/122(25)/pp.6491-6502, 2018-06 - Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation
Harada Ryuhei; Shigeta Yasuteru
Journal of chemical information and modeling/58(7)/pp.1397-1405, 2018-07 - Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Hada Masaki; Saito Shohei; Sato Ryuma; Miyata Kiyoshi; Ha...
Journal of visualized experiments : JoVE/(135), 2018-04 - How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations
Harada Ryuhei; Shigeta Yasuteru
Physical chemistry chemical physics : PCCP/20(26)/pp.17790-17798, 2018-06 - First-principles study of the formation of glycine-producing radicals from common interstellar species
Sato Akimasa; Kitazawa Yuya; Ochi Toshiro; Shoji Mitsuo; ...
Molecular Astrophysics/10/pp.11-19, 2018-01 - Dominant role of orbital splitting in determining cathode potential in O3 NaTMO2 compounds
Hussein M.; Assadi N.; Shigeta Yasuteru
JOURNAL OF POWER SOURCES/388/pp.1-4, 2018-06 - On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins
Harada Ryuhei; Shigeta Yasuteru
Journal of chemical theory and computation/14(6)/pp.3332-3341, 2018-05 - Coulomb and CH-π interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities
Terai Yuma; Sato Ryuma; Yumiba Takahiro; Harada Ryuhei; S...
Nucleic acids research/Epub, 2018-05 - Nonadiabatic one-electron transfer mechanism for the O-O bond formation in the oxygen-evolving complex of photosystem II
Shoji Mitsuo; Isobe Hiroshi; Shigeta Yasuteru; Nakajim...
CHEMICAL PHYSICS LETTERS/698/pp.138-146, 2018-04 - カスケード選択型分子動力学法によるタンパク質機能の動的秩序解析
原田 隆平; 重田 育照
Journal of Computer Chemistry, Japan/17(1)/pp.46-56, 2018 - Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study
Harada Ryuhei; Mashiko Takako; Tachikawa Masanori; Hiraok...
Physical chemistry chemical physics : PCCP/20(14)/pp.9115-9122, 2018-04 - First-principles study of the formation of glycine-producing radicals from common interstellar species
Sato Akimasa; Kitazawa Yuya; Ochi Toshiro; Shoji Mits...
MOLECULAR ASTROPHYSICS/10/pp.11-19, 2018-03 - Does Inactive Alkyl Chain Enhance Triplet-Triplet Annihilation of 9,10-Diphenylanthracene Derivatives?
Sato Ryuma; Kitoh-Nishioka Hirotaka; Komodo Kenji; Miz...
JOURNAL OF PHYSICAL CHEMISTRY C/122(10)/pp.5334-5340, 2018-03 - The binding structure and affinity of photodamaged duplex DNA with members of the photolyase/cryptochrome family: A computational study
Sato Ryuma; Harada Ryuhei; Shigeta Yasuteru
Biophysics and Physicobiology/15(0)/pp.18-27, 2018 - An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics
Harada Ryuhei; Shigeta Yasuteru
MOLECULAR SIMULATION/44(3)/pp.206-212, 2018 - Classical cumulant dynamics for statistical chemical physics
Shigeta Yasuteru; Harada Ryuhei; Sato Ryuma; Kitoh-Nis...
MOLECULAR SIMULATION/43(13-16)/pp.1260-1268, 2017-05 - Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches
Harada Ryuhei; Shigeta Yasuteru
Journal of chemical information and modeling/57(12)/pp.3070-3078, 2017-11 - さらに表示...
- Redox potential-dependent formation of an unusual His-Trp bond in bilirubin oxidase