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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. Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation Natsuki Watanabe; Johannes Kästner; Yuta Hori; Yasuteru Shigeta (+1 著者) Ryuhei Harada
The Journal of Chemical Physics 164: (2026) Semantic Scholar
2. Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes Shota Ishida; Koichi Miyagawa; Mitsuo Shoji
RSC ADVANCES 15: 46959 (2025) Semantic Scholar
3. Comparison of theoretical methods for calculating Strecker degradation Shota Ishida; Enlai Xie; Daichi Iwata; Koichi MiyagawaMitsuo Shoji
CHEMISTRY LETTERS 54: (2025) Semantic Scholar
4. Nature of Adsorption of Amino Acids and Precursors on Interstellar Amorphous Solid Water Natsuki, Watanabe; Yuta, Hori; Kazuki, Okazawa; Yasuteru, ShigetaMitsuo, Shoji
Monthly Notices of the Royal Astronomical Society 544: 3173 (2025) Semantic Scholar
5. Enantioselective interactions of aminonitrile dimers Natsuki Watanabe; Yu Komatsu; Koichi Miyagawa; Yuta Hori (+1 著者) Mitsuo Shoji
Physical Chemistry Chemical Physics 27: 340 (2025) Semantic Scholar
6. Investigating the Photolysis Mechanism of Propylene Oxide Using DFT and TD-DFT Manussada Ratanasak; Yuta Hori; Mitsuo Shoji; Yasuteru Shigeta
ACS OMEGA 10: 17777 (2025) Semantic Scholar
7. Quantum Mechanical Approaches to Strongly Correlated Electron Systems: Structure, Bonding, and Properties of Diradicals, Triradicals, and Polyradicals Satoru Yamada; Isamu Shigemoto; Takashi Kawakami; Hiroshi Isobe (+2 著者) Kizashi Yamaguchi
CHEMISTRY-SWITZERLAND 7: (2025) Semantic Scholar
8. 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: 2133 (2024) Semantic Scholar
9. 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 45: 2949 (2024) Semantic Scholar
10. 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
11. 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
12. 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
13. 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
14. 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: 291 (2023)
15. 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
16. 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
17. 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 13: 12403 (2023) Semantic Scholar
18. 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
19. 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 14: 3243 (2023) Semantic Scholar
20. 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

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6. ADVANCES IN QUANTUM CHEMISTRY, VOL 84 Yamaguchi, Kizashi; Miyagawa, Koichi; Isobe, Hiroshi; Shoji, Mitsuo; Kawakami, Takashi; Yamanaka, Shusuke
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101. QM/MM-MD study of the role of valine 185 in the oxygen-evolving complex of photosystem II Shoji, Mitsuo
60th Annual Meeting of BSJ 招待有り
102. アミノ酸ホモキラリティ起源についての電子状態探査 Shoji, Mitsuo
計算アストロバイオロジー2022
103. 酵素反応における構造変化の重要性 Shoji, Mitsuo
令和４年度新学術領域研究「高速分子動画」シンポジウム招待有り
104. A Large Conformational Change of the Quinone Cofactor in Bacterial Copper Amine Oxidase Shoji, Mitsuo
ICPAC Kota Kinabalu 2022 招待有り
105. Unique reaction mechanism of copper amine oxidase revealed by theoretical QM/MM and experimental approaches Shoji, Mitsuo
CCS-KISTI workshop 招待有り
106. 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」
107. 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
108. Recent Progress in the Reaction Mechanism of Water-Splitting in Photosystem II Shoji,Mitsuo
70th JSCC