SHOJI Mitsuo
- Articles
- Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII
Miyagawa Koichi; Shoji Mitsuo; Isobe Hiroshi; Kawakami T...
Chemical Physics Letters/790/p.139357, 2022-01 - Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation
Nagatomo Shigenori; Shoji Mitsuo; Terada Takuto; Nakatani...
BIOPHYSICAL JOURNAL/121(14)/pp.2767-2780, 2022-06 - Estimation of the relative contributions to the electronic energy transfer rates based on Forster theory: The case of C-phycocyanin chromophores
Mishima Kenji; Shoji Mitsuo; Umena Yasufumi; Boero Ma...
Biophysics and physicobiology/18/pp.196-214, 2021 - 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
Ensemble/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
Ensemble/20(4)/pp.238-242, 2018-10 - more...
- Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII