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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. 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
3. 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
4. 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
5. 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
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. 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)
8. 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
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. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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
19. Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses Mitsuo, Shoji; Natsuki, Watanabe; Hori, Yuta; Kenji, Furuya (+2 著者) Yasuteru, Shigeta
Astrobiology 22: 1129 (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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1. 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)
2. 環境技術庄司,光男 (担当:分担執筆, 範囲:量子化学計算ビギナーズガイド)
2020年10月
3. 量子化学計算ビギナーズガイド庄司光男
環境技術, 環境技術学会 2020年10月
4. Gaussian16で始める量子化学超入門庄司, 光男
Amazon Kindle direct publishing 2020年4月
5. フリーソフトで始める分子モデリング庄司, 光男
Amazon Kindle direct publishing 2020年4月

81. QM/MM Free energy simulation for the catalytic reaction of bacterial copper amine oxidase Shoji, Mitsuo
The 61st Annual Meeting of the Biophysical Society of Japan
82. アミノ酸のホモキラリティはアミノニトリル前駆体の異性体過剰に起因する Shoji, Mitsuo
量子生命科学会第5回大会
83. 星間空間におけるホモキラリティー発生の理論的研究堀, 優太; 渡辺, 七都稀; 庄司, 光男; 重田, 育照
第17回分子科学討論会
84. ヘモグロビンM IwateとM BostonのFe-O伸縮振動の理論計算の改良およびヘモグロビンAとの構造の比較長友重紀; 寺田拓人; 庄司光男; 重田育照; 中谷清治; 廣田俊; 柳澤幸子; 久保稔; 北川禎三; 長井雅子; 大木規央; 朴三用; 柴山修哉
第49回生体分子科学討論会第49回生体分子科学討論会実行委員会
85. 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
86. 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
87. 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
88. A Large Conformational Change of the Quinone Cofactor in Bacterial Copper Amine Oxidase Shoji, Mitsuo
ICPAC Kota Kinabalu 2022 招待有り
89. Unique reaction mechanism of copper amine oxidase revealed by theoretical QM/MM and experimental approaches Shoji, Mitsuo
CCS-KISTI workshop 招待有り
90. 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」
91. 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
92. Recent Progress in the Reaction Mechanism of Water-Splitting in Photosystem II Shoji,Mitsuo
70th JSCC