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庄司光男

Shoji, Mitsuo

計算科学研究センター , 教授
Center for Computational Sciences , Professor

http://www2.ccs.tsukuba.ac.jp/people/mshoji/

オープンアクセス版の論文は「つくばリポジトリ」で読むことができます。

1. Enantioselective interactions of aminonitrile dimers Natsuki Watanabe; Yu Komatsu; Koichi Miyagawa; Yuta Hori (+1 著者) Mitsuo Shoji
Physical Chemistry Chemical Physics (2025) Semantic Scholar
2. Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation-reduction reactions Yamaguchi, Kizashi; Miyagawa, Koichi; Shoji, Mitsuo; Isobe, HiroshiKawakami, Takashi
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES Epub: (2024)
3. A machine learning potential construction based on radial distribution function sampling Natsuki Watanabe; Yuta Hori; Hiroki Sugisawa; Tomonori Ida (+1 著者) Yasuteru Shigeta
Journal of Computational Chemistry (2024) Semantic Scholar
4. Calcium binding mechanism in TAT rhodopsin Sugimoto, Teppei; Miyagawa, Koichi; SHOJI, Mitsuo; Katayama, Kota (+1 著者) Kandori, Hideki
The Journal of Physical Chemistry Part B 128: 7102 (2024) Semantic Scholar
5. Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography Basudev Maity; Mitsuo Shoji; Fangjia Luo; Takanori Nakane (+19 著者) Takafumi Ueno
Nature Communications 15: (2024) Semantic Scholar
6. A new small molecule DoNA binding to CAG repeat RNA Chen, Qingwen; Yamada, Takeshi; Miyagawa, Koichi; Murata, Asako (+1 著者) Nakatani, Kazuhiko
BIOORGANIC & MEDICINAL CHEMISTRY 98: 117580 (2024) Semantic Scholar
7. Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II Kumagai, Yugo; Takabe, Risa; Nakazono, Takashi; Shoji, Mitsuo (+4 著者) Wada, Tohru
SUSTAINABLE ENERGY & FUELS 8: 905 (2024) Semantic Scholar
8. Theoretical elucidation of the structure, bonding, and reactivity of the CaMn₄O_x clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into th Yamaguchi, Kizashi; Miyagawa, Koichi; Shoji, Mitsuo; Kawakami, Takashi (+2 著者) Nakajima, Takahito
PHOTOSYNTHESIS RESEARCH Epub: (2023)
9. Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way Sato, Akimasa; Shoji, Mitsuo; Watanabe, Natsuki; Boero, Mauro (+1 著者) Umemura, Masayuki
ASTROBIOLOGY 23: 1019 (2023) Semantic Scholar
10. The Nature of the Chemical Bonds of High-Valent Transition-Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl-Radical Character by the Classical to Quantum Computations Yamaguchi, Kizashi; Isobe, Hiroshi; Shoji, Mitsuo; Kawakami, TakashiMiyagawa, Koichi
MOLECULES 28: (2023) Semantic Scholar
11. Neutron Crystallography of a Semiquinone Radical Intermediate of Copper Amine Oxidase Reveals a Substrate-Assisted Conformational Change of the Peptidyl Quinone Cofactor Takeshi Murakawa; Kazuo Kurihara; Mitsuo Shoji; Naomine Yano (+7 著者) Toshihide Okajima
ACS Catalysis 12403 (2023) Semantic Scholar
12. Enantioselective Amino Acid interactions in Solution Watanabe, Natsuki; Shoji, Mitsuo; Miyagawa, Koichi; Hori, Yuta (+2 著者) Shigeta, Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25: 15023 (2023) Semantic Scholar
13. Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids Mitsuo Shoji; Yuya Kitazawa; Akimasa Sato; Natsuki Watanabe (+2 著者) Masayuki Umemura
The Journal of Physical Chemistry Letters (2023) Semantic Scholar
14. Biological advantage of the arrangements of C-phycocyanin chromophores in phycobilisome from the electronic energy transfer viewpoint Mishima, Kenji; Shoji, Mitsuo; Umena, Yasufumi; Shigeta, Yasuteru
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 96: 381 (2023) Semantic Scholar
15. Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory Watanabe, Natsuki; Hori, Yuta; Shoji, Mitsuo; Boero, MauroShigeta, Yasuteru
CHIRALITY 35: 645 (2023) Semantic Scholar
16. 有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究渡辺, 七都稀; 堀, 優太; 庄司, 光男; 重田, 育照
Journal of Computer Chemistry, Japan 21: 80 (2023) Semantic Scholar
17. Specific zinc binding to heliorhodopsin Masanori Hashimoto; Koichi Miyagawa; Manish Singh; Kota Katayama (+3 著者) Hideki Kandori
Physical Chemistry Chemical Physics 25: (2023) Semantic Scholar
18. Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O-O bond formation K. Yamaguchi; K. Miyagawa; M. Shoji; H. IsobeT. Kawakami
Chem. Phys. Lett. 806: 140042-1 (2022) Semantic Scholar
19. Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase Mitsuo Shoji; Takeshi Murakawa; Shota Nakanishi; Mauro Boero (+2 著者) Toshihide Okajima
CHEMICAL SCIENCE 13: 10923 (2022) Semantic Scholar
20. Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space Hori, Yuta; Nakamura, Honami; Sakawa, Takahide; Natsuki, Watanabe (+3 著者) Yasuteru, Shigeta
Astrobiology 22: 1330 (2022) Semantic Scholar

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6. ADVANCES IN QUANTUM CHEMISTRY, VOL 84 Yamaguchi, Kizashi; Miyagawa, Koichi; Isobe, Hiroshi; Shoji, Mitsuo; Kawakami, Takashi; Yamanaka, Shusuke
ELSEVIER ACADEMIC PRESS INC 2021年 (ISBN: 9780128238776)
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環境技術, 環境技術学会 2020年10月
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Amazon Kindle direct publishing 2020年4月
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Amazon Kindle direct publishing 2020年4月

101. Unique reaction mechanism of copper amine oxidase revealed by theoretical QM/MM and experimental approaches Shoji, Mitsuo
CCS-KISTI workshop 招待有り
102. 酵素反応のQM/MM解析 Shoji, Mitsuo
スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
103. 銅含有アミン酸化酵素のプロトン化状態についてのQM/MM解析庄司,光男
量子生命科学会第２回大会
104. Recent Progress in the Reaction Mechanism of Water-Splitting in Photosystem II Shoji,Mitsuo
70th JSCC