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
- Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method
Harada Ryuhei; Nakamura Tomotake; Shigeta Yasuteru
CHEMICAL PHYSICS LETTERS/639/pp.269-274, 2015-10 - Molecular dynamics study on the key catalytic intermediates of threonine synthase
Shoji Mitsuo; Ujiie Yuzuru; Harada Ryuhei; Kayanuma M...
PROTEIN SCIENCE/24(1:SI)/pp.18-18, 2015-10 - Performance of the divide-and-conquer approach used as an initial guess
Shoji Mitsuo; Meguchi Kayanuma; Hiroaki Umeda; Yasuteru Shigeta
CHEMICAL PHYSICS LETTERS/634/pp.181-187, 2015-08 - Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent
Harada Ryuhei; Takano Yu; Shigeta Yasuteru
CHEMICAL PHYSICS LETTERS/630/pp.68-75, 2015-06 - Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase
Maekawa Shintaro; Matsui Tom; Hirao Kimihiko; Shigeta ...
JOURNAL OF PHYSICAL CHEMISTRY B/119(17)/pp.5392-5403, 2015-04 - OpenFMOにおける4中心クーロン相互作用項計算のGPGPU化の試み
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐; 重田 育照
Journal of Computer Chemistry, Japan/14(3)/pp.69-70, 2015 - Enhanced Conformational Sampling Method for Proteins Based on the TaBoo SeArch Algorithm: Application to the Folding of a Mini-Protein, Chignolin
Harada Ryuhei; Takano Yu; Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY/36(10)/pp.763-772, 2015-04 - GPGPUクラスタ上でのFMO計算の性能評価
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐; 重田 育照
Journal of Computer Chemistry, Japan/13(6)/pp.323-324, 2015 - Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings
Okuno Katsuki; Shigeta Yasuteru; Kishi Ryohei; Nakano ...
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/17(9)/pp.6484-6494, 2015 - Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes
Baba Takeshi; Boero Mauro; Kamiya Katsumasa; Ando Hir...
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/17(6)/pp.4492-4504, 2015 - Simple, yet powerful methodologies for conformational sampling of proteins
Harada Ryuhei; Takano Yu; Baba Takeshi; Shigeta Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/17(9)/pp.6155-6173, 2015 - A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase
Kayanuma Megumi; Hanaoka Kyohei; Shoji Mitsuo; Shigeta...
CHEMICAL PHYSICS LETTERS/623/pp.8-13, 2015-03 - Protein Folding Pathways Extracted by OFLOOD: Outlier FLOODing Method
Harada Ryuhei; Nakamura Tomotake; Takano Yu; Shigeta ...
JOURNAL OF COMPUTATIONAL CHEMISTRY/36(2)/pp.97-102, 2015-01 - Protein folding pathways extracted by Outlier FLOODing method (OFLOOD)
Ryuhei Harada; Tomotake Nakamura; Yu Takano; Shigeta Yasuteru
Journal of Computational Chemistry, 2015-01 - A density functional study on pKa of small polyprotic molecules
T. Baba; T. Matusui; K. Kamiya; M. Nakano; 重田 育照
International Journal of Quantum Chemistry/114(17)/pp.1134 -1128, 2014-09 - Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect
H. Fukui; S. Takamuku; T. Yamada; K. Fukuda; T. Takebayashi; S...
Inorganic Chemistry/53/pp.8700-8707, 2014-08 - On the induced-fit mechanism of substrate-enzyme binding structures of Nylon-oligomer hydrolase
T. Baba; R. Harada; M. Nakano; 重田 育照
Journal of Computational Chemistry/35(16)/pp.1240-1247, 2014-06 - Fluctuation Flooding Method (FFM)for accelerating conformational transitions of proteins
Ryuhei Harada; Yu Takano; 重田 育照
JOURNAL OF CHEMICAL PHYSICS/140(12)/pp.125103-01-125103-, 2014-03 - A Nylon-oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY LETTERS/5(7)/pp.1210-1216, 2014-03 - A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach
Shigeta Yasuteru
Dalton Transactions/42(42)/pp.15053-15062, 2013-11 - Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents
Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY/34(27)/pp.2345-2352, 2013-10 - Binding of a positron to nucleic-acid base molecules and their pairs
Shigeta Yasuteru
ChemPhysChem/14(15)/pp.3458-3462, 2013-10 - Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
Shigeta Yasuteru
CHEMICAL PHYSICS LETTERS/585(1-3)/pp.201-206, 2013-10 - A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications
Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/9(5)/pp.2974-2980, 2013-05 - Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY LETTERS/4(10)/pp.1592-1596, 2013-04 - さらに表示...
- Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method