Shoji Mitsuo
- Articles
- A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers
Shoji Mitsuo; Kayanuma Megumi; Shigeta Yasuteru
Bulletin of the Chemical Society of Japan/91(10)/pp.1465-1473, 2018-07 - UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)(2)O-2(NHCHCO2)(4): Scope and applicability of Heisenberg model
Kawakami Takashi; Miyagawa Koichi; Sharma Sandeep; Sai...
Journal of computational chemistry/40(2:::SI)/pp.333-341, 2018-10 - A Theoretical Study on Redox Potential and pKa of [2Fe-2S] Cluster Model from Iron-Sulfur Proteins
Kurniawan Isman; Kawaguehi Kazutomo; Shoji Mitsuo; Mat...
Bulletin of the Chemical Society of Japan/91(9)/pp.1451-1456, 2018-09 - 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 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 - The Reaction Mechanisms of O2 Formation in Photosynthesis
庄司 光男; 磯部 寛; 重田 育照; 中嶋 隆人; 山口 兆
Seibutsu Butsuri/58(3)/pp.127-133, 2018-05 - 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 - Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters
Sano Shinsuke; Kawakami Takashi; Yoshimura Shohei; Shoji ...
Polyhedron/136(4)/pp.159-169, 2017-11 - Understanding Two Different Structures in the Dark Stable State of the Oxygen‐Evolving Complex of Photosystem II: Applicability of the Jahn–Teller Deformation Formula
Shoji Mitsuo
ChemPhotoChem/2(3)/pp.257-270, 2017-12 - Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II
Yamaguchi Kizashi; Mitsuo Shoji; Isobe Hiroshi; Yamanaka ...
Molecular Physics/116(5-6)/pp.717-745, 2018-03 - 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 - 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 - Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II
Yamaguchi Kizashi; Shoji Mitsuo; Isobe Hiroshi; Yamana...
MOLECULAR PHYSICS, 2018-12 - UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
Kawakami Takashi; Sano Shinsuke; Saito Toru; Sharma S...
MOLECULAR PHYSICS/115(17-18)/pp.2154-2167, 2017-03 - 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 - 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 - The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods
Abe Yukihiro; Shoji Mitsuo; Nishiya Yoshiaki; Aiba Hiros...
Physical chemistry chemical physics : PCCP/19(15)/pp.9811-9822, 2017-03 - On the guiding principles for understanding of geometrical structures of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II. Proposal of estimation formula of structural deformations via the Jahn-Teller effects
Yamaguchi K.; Shoji M.; Isobe H.; Yamanaka S.; Umena Y.; ...
MOLECULAR PHYSICS/115(5:::SI)/pp.636-666, 2017-02 - 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 - more...
- A Practical Approach for Searching Stable Molecular Structures by Introducing Repulsive Interactions among Walkers