庄司 光男(ショウジ ミツオ)
- 論文
- pyProGA-A PyMOL plugin for protein residue network analysis
Sladek Vladimir; Yamamoto Yuta; Harada Ryuhei; Shoji ...
PLOS ONE/16(7), 2021-07 - Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
Miyagawa K.; Shoji Mitsuo; Isobe H.; Yamanaka S.; Kawakam...
Molecular Physics/118(21-22)/p.e1760388, 2020-05 - UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
Miyagawa K.; Shoji Mitsuo; Isobe H.; Yamanaka S.; Kawakam...
Chemical Physics Letters/746/p.137252, 2020-05 - Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions
Shoji Mitsuo
Journal of Photochemistry and Photobiology A: Chemistry/405/p.112923, 2020-9 - Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations
Miyagawa K.; Yamanaka S.; Isobe H.; Shoji Mitsuo; Kawakam...
Physical Chemistry Chemical Physics/46(22)/pp.27191-27205, 2020-10 - Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
Yamaguchi Kizashi; Isobe Hiroshi; Shoji Mitsuo; Miyagawa ...
J. Photochem. Photobiol. A/402(112791)/pp.1-22, 2020-07 - Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase
Yamasaki Sotaro; Shoji Mitsuo; Kayanuma Megumi; Sladek V...
Biochimica et biophysica acta. Bioenergetics/1862(4), 2021-04 - Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase
Shoji Mitsuo; Murakawa Takeshi; Boero Mauro; Shigeta Yas...
RSC ADVANCES/10(63)/pp.38631-38639, 2020-10 - A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
Miyagawa Koichi; Isobe Hiroshi; Shoji Mitsuo; Kawakami...
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY/405, 2021-01 - Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S-3 state of the oxygen evolving complex of photosystem II
Isobe Hiroshi; Shoji Mitsuo; Suzuki Takayoshi; Shen J...
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY/405, 2021-01 - Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process
Mishima Kenji; Shoji Mitsuo; Umena Yasufumi; Boero Mauro...
Bulletin of the Chemical Society of Japan/93(12)/pp.1509-1519, 2020 - Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase
Shoji Mitsuo; Abe Yukihiro; Boero Mauro; Shigeta Yasuter...
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/22(29)/pp.16552-16561, 2020-08 - First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma Megumi; Shoji Mitsuo; Furuya Kenji; Kamiya Kats...
The Journal of Physical Chemistry A/123(26)/pp.5633-5639, 2019-06 - Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine
Shoji Mitsuo; Abe Y.; Boero M.; Shigeta Y.; Y. Nishida
Physical Chemistry Chemical Physics, 2020-05 - Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing
Murakawa T.; Kurihara K.; Shoji Mitsuo; Shibazaki C.; Sun...
Proceedings of the National Academy of Sciences of the United States of America/117(20)/pp.10818-10824, 2020-04 - Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II
庄司 光男
Molecular Physics, 2019-09 - Domain-based local pair natural orbital CCSD (T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state
Shoji Mitsuo
Chemical Physics Letters/732/p.136660, 2019-10 - Domain-based local pair natural orbital CCSD (T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state
Shoji Mitsuo
Chemical Physics Letters/734/p.136731, 2019-11 - Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site
Machida Yasuhiro; Murakawa Takeshi; Sakai Akiko; Shoji M...
Journal of biochemistry/167(4)/pp.357-364, 2019-11 - Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
Shoji Mitsuo; Isobe Hiroshi; Shen Jian-Ren; Suga Mich...
CHEMICAL PHYSICS LETTERS/730/pp.416-425, 2019-09 - 特集光化学系II酸素発生中心にあたって
庄司 光男
アンサンブル : 分子シミュレーション研究会会誌/20(4)/pp.222-222, 2018-10 - 光化学系ＩＩ酸素発生中心の反応機構
庄司 光男
アンサンブル : 分子シミュレーション研究会会誌/20(4)/pp.238-242, 2018-10 - Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII
Shoji Mitsuo; Kawakami Takashi; Miyagawa Kouichi; Isobe ...
CHEMICAL PHYSICS LETTERS/705/pp.85-91, 2018-08 - First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
Kayanuma Megumi; Shoji Mitsuo; Furuya Kenji; Kamiya K...
The journal of physical chemistry. A/123(26)/pp.5633-5639, 2019-07 - Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα
Yamamoto Yuta; Takei Kenta; Arulmozhiraja Sundaram; Slade...
Biochemical and biophysical research communications, 2018-05 - さらに表示...
- pyProGA-A PyMOL plugin for protein residue network analysis