SHOJI Mitsuo
- Articles
- Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials
松井 亨; 喜屋武 茜; 庄司 光男; 重田 育照
Journal of Computer Chemistry, Japan/15(5)/pp.184-191, 2016 - 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 - GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐; 重田 育照
Journal of Chemical Software/14(3)/pp.69-70, 2015 - トレオニン合成酵素の触媒反応前半部分の反応機構解析(第438回研究協議会研究発表要旨,ビタミンB研究委員会)
林 秀行; 村川 武志; 庄司 光男
Vitamins/89(3)/pp.162-163, 2015-03 - 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 - A QM/MM study of the 5 '-AMP DNA hydrolysis of aprataxin
Hanaoka Kyohei; Tanaka Wataru; Kayanuma Megumi; Shoji ...
CHEMICAL PHYSICS LETTERS/631/pp.16-20, 2015-07 - Performance Benchmark of FMO Calculation with GPU-Accelerated Fock Matrix Preparation Routine
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐; 重田 育照
Journal of Chemical Software/13(6)/pp.323-324, 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 - Theoretical studies of the damage- free S-1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II
Shoji Mitsuo; Isobe Hiroshi; Yamanaka Shusuke; Suga M...
CHEMICAL PHYSICS LETTERS/623/pp.1-7, 2015-03 - On the guiding principles for lucid understanding of the damage-free S-1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II
Shoji Mitsuo; Isobe Hiroshi; Yamanaka Shusuke; Suga M...
CHEMICAL PHYSICS LETTERS/627/pp.44-52, 2015-05 - An Efficient Initial Guess Formation of Broken-Symmetry Solutions by using Localized Natural Orbitals
庄司 光男; Yoshioka Yasunori; Yamaguchi Kizashi
Chemical Physics Letters/608/pp.50-54, 2014-07 - A QM/MM Study of the l-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity
Shoji Mitsuo; Hanaoka Kyohei; Ujiie Yuzuru; Tanaka Wataru; Ko...
Journal of the American Chemical Society/136(12)/pp.4525-4533, 2014-03 - Substrate mediated proton relay mechanism for the religation reaction in topoisomerase II
Hanaoka Kyohei; Shoji Mitsuo; Kondo Daiki; Sato Akimasa; Yang...
Journal of Biomolecular Structure & Dynamics/32(11)/pp.1759-1765, 2014-11 - A QM/MM study of nitric oxide reductase-catalyzed N2O formation
Shoji Mitsuo; Hanaoka Kyohei; Kondo Daiki; Sato Akimasa; Umed...
Molecular Physics/112(3-4)/pp.393-397, 2014-02 - 3. トレオニン合成酵素における生成物リン酸イオンの触媒作用のQM/MMによる解析(第433回研究協議会研究発表要旨,ビタミンB研究委員会)
林 秀行; 村川 武志; 庄司 光男; 氏家 謙
Vitamins/87(10)/p.582, 2013-10 - Fock Matrix Preparation in Fragment Molecular Orbital Method with GPGPU
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐; 稲富 雄一
情報処理学会論文誌. コンピューティングシステム/6(4)/pp.26-37, 2013-10 - 分子軌道計算のGPGPU化に向けた行列加算手法の提案
梅田 宏明; 塙 敏博; 庄司 光男; 朴 泰祐
IPSJ SIG Notes/2013-HPC-138(19)/pp.1-7, 2013-02 - Calculation of the electron transfer coupling matrix element in diabatic reactions
Shoji Mitsuo; Hanaoka Kyohei; Sato Akimasa; Kondo Daiki; ...
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/113(3:::SI)/pp.342-347, 2013-02 - 演算加速装置に基づく超並列クラスタHA-PACSによる大規模計算科学
朴 泰祐; 佐藤 三久; 塙 敏博; 児玉 祐悦; 高橋 大介; 建部 修見; 多田野 寛人; 藏増 嘉伸; 吉川...
IPSJ SIG Notes/2011(21)/pp.1-7, 2011-07
- Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials