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
- Mechanistic Insight into Weak Base-Catalyzed Generation of Carbon Monoxide from Phenyl Formate and Its Application to Catalytic Carbonylation at Room Temperature without Use of External Carbon Monoxide Gas
Konishi Hideyuki; Matsubara Mika; Mori Keisuke; Tokiwa...
ADVANCED SYNTHESIS & CATALYSIS/359(20)/pp.3592-3601, 2017-10 - Dynamic Specification of Initial Structures in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Efficiently Promotes Biologically Relevant Rare Events
Harada Ryuhei; Shigeta Yasuteru
Bulletin of the Chemical Society of Japan/90(11)/pp.1236-1243, 2017-11 - Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex
Kitagawa Yasutaka; Asaoka Mizuki; Natori Yoshiki; Miya...
POLYHEDRON/136/pp.125-131, 2017-11 - H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes
Sasano Yoshifumi; Sato Ryuma; Shigeta Yasuteru; Yasuda N...
The Journal of organic chemistry/82(20)/pp.11166-11172, 2017-10 - 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(44)/pp.15792-15800, 2017-10 - A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment
Kayanuma Megumi; Kidachi Kaori; Shoji Mitsuo; Komatsu ...
CHEMICAL PHYSICS LETTERS/687/pp.178-183, 2017-11 - Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior
Yotsuji Hajime; Higashiguchi Kenji; Sato Ryuma; Shiget...
Chemistry (Weinheim an der Bergstrasse, Germany)/23(60)/pp.15059-15066, 2017-07 - Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins
Harada Ryuhei; Shigeta Yasuteru
Journal of computational chemistry/38(31)/pp.2671-2674, 2017-08 - Assessment of Methodology and Chemical Group Dependences in the Calculation of the pK(a) for Several Chemical Groups
Matsui Toru; Shigeta Yasuteru; Morihashi Kenji
Journal of chemical theory and computation/13(10)/pp.4791-4803, 2017-09 - Structural Dissimilarity Sampling with Dynamically Self-Guiding Selection
Harada Ryuhei; Shigeta Yasuteru
Journal of computational chemistry/38(22)/pp.1921-1929, 2017-05 - Theoretical Analyses of Triplet-Triplet Annihilation Process of 9,10-Diphenylanthracene in Solution
Sato Ryuma; Kitoh-Nishioka Hirotaka; Yanai Takeshi; Sh...
CHEMISTRY LETTERS/46(6)/pp.873-875, 2017-06 - How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
Harada Ryuhei; Shigeta Yasuteru
CHEMISTRY LETTERS/46(6)/pp.862-865, 2017-06 - Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations
Ujiie Yuzuru; Tanaka Wataru; Hanaoka Kyohei; Harada Ryuh...
The journal of physical chemistry. B/121(22)/pp.5536-5543, 2017-05 - Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer
Kobayashi Yoichi; Okajima Hajime; Sotome Hikaru; Yanai...
Journal of the American Chemical Society/139(18)/pp.6382-6389, 2017-04 - Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus
Fujita Junso; Harada Ryuhei; Maeda Yoko; Saito Yuki; ...
Journal of structural biology/198(2)/pp.65-73, 2017-04 - Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins
Harada Ryuhei; Shigeta Yasuteru
Journal of chemical theory and computation/13(3)/pp.1411-1423, 2017-03 - Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding
Harada Ryuhei; Takano Yu; Shigeta Yasuteru
Journal of computational chemistry/38(11)/pp.790-797, 2017-04 - Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures
Shoji Mitsuo; Isobe Hiroshi; Nakajima Takahito; Shiget...
Faraday discussions/198/pp.83-106, 2017-03 - Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes
Yamakado Ryohei; Ashida Yukina; Sato Ryuma; Shigeta Y...
Chemistry (Weinheim an der Bergstrasse, Germany)/23(17)/pp.4160-4168, 2017-03 - Theoretical analyses on a flipping mechanism of UV-induced DNA damage
Sato Ryuma; Harada Ryuhei; Shigeta Yasuteru
Biophysics and Physicobiology/13(0)/pp.311-319, 2016 - Protein folding and evolution
Harada Ryuhei; Inagaki Yuji; Yasuteru Shigeta
Reference Module in Materials Science and Materials Engineering, 2016-06 - Performance of the divide-and-conquer approach used as an initial guess
Mitsuo Shoji; Megumi Kayanuma; Hiroaki Umeda; Yasuteru Shigeta
Chemical Physics Letters/634/pp.181-187, 2015-08 - Catalytic mechanism of nitrile hydratase subsequent to cyclic intermediate formation: a QM/MM study
Megumi Kayanuma; Mitsuo Shoji; Masafumi Yohda; Masafumi Odak...
The Journal of Physical Chemistry B/120/pp.3259-3266, 2016-04 - Sparsity-Weighted Outlier FLOODing (OFLOOD) Method: Efficient Rare Event Sampling Method Using Sparsity of Distribution
Harada Ryuhei; Nakamura Tomotake; Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY/37(8)/pp.724-738, 2016-03 - Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study
Maekawa Shintaro; Sato Ryuma; Hirao Kimihiko; Shigeta ...
CHEMICAL PHYSICS LETTERS/644/pp.25-30, 2016-01 - さらに表示...
- Mechanistic Insight into Weak Base-Catalyzed Generation of Carbon Monoxide from Phenyl Formate and Its Application to Catalytic Carbonylation at Room Temperature without Use of External Carbon Monoxide Gas