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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

61. QM/MM study on a S4 -> S0 reaction of the Oxygen Evolving Complex in Photosystem II Shoji,Mitsuo
CPMD2017 2017年10月19日
62. Surface Hopping Simulation on the Photodissociation of Methanol Megumi, Kayanuma; Mitsuo, Shoji; Yuri, Aikawa; Masayuki, Umemura; Yasuteru, Shigeta
CPMD2017 Workshop 2017年10月18日
63. 星間空間におけるアミノ酸生成と光不斉化についての量子化学的探究庄司, 光男
天体形成論 ~過去・現在・未来~ 2017年9月21日招待有り
64. QM/MM study on the O2 release mechanism of the oxygen-evolving complex in photosystem II, Shoji,Mitsuo
55th BSJ 2017年9月20日
65. QM/MM study on the O2 release mechanism of the oxygen-evolving complex in photosystem II Shoji,Mitsuo
,55th BSJ 2017年9月20日
66. Reaction mechanisms of iron-containing proteins elucidated using QM/MM calculations Shoji, Mitsuo
55th BSJ 2017年9月19日招待有り
67. Large-scale QM/MM study on the S1 state structures of the oxygen-evolving complex in photosystem II Shoji, Mitsuo
JSCC67 2017年9月18日
68. Theoretical study on the photodissociation of methanol in the interstellar medium Kayanuma, Megumi; Shoji, Mitsuo; Aikawa, Yuri; Shigeta, Yasuteru; Umemura, Masayuki
The 28th International Conference on Photochemistry (ICP2017) 2017年7月16日
69. 銅含有アミン酸化酵素における触媒反応中のプロトン化状態についての理論的解明庄司, 光男
第１７回日本蛋白質科学会年会 2017年6月22日
70. QM/MM法による同化型亜硝酸還元酵素の反応機構についての理論的研究 Shoji,Mitsuo; Hanaoka,Kyohei; Kondo,Daiki; Umeda,Hiroaki; Kayanuma,Megumi; Kamiya,Katsumasa; Shiraishi,Kenji; Nakano,Shogo; Katayanagi,Katsuo
The 50th Annual Meeting of the Biophysical Society of Japan 2012年9月22日
71. 一酸化窒素還元酵素における基質結合状態についての理論的研究 Shoji,Mitsuo; Kondo,Daiki; Hanaoka,Kyouhei; Yang,Moonyoung; Umeda,Hiroaki; Kamiya,Norimasa; Shiraishi,Kenji
第49回日本生物物理学会年会 2011年9月16日
72. 分子クラスターを学習データに用いた機械学習ポテンシャルの凝縮系への適用渡辺, 七都稀; 堀, 優太; 杉澤, 宏樹; 井田, 朋智; 庄司, 光男; 重田, 育照
第47回ケモインフォマティクス討論会
73. 機械学習ポテンシャルのための動径分布関数を用いた効率的データサンプリング法渡辺, 七都稀; 堀, 優太; 杉澤, 宏樹; 井田, 朋智; 庄司, 光男; 重田, 育照
第26回理論化学討論会
74. QM/MM study of the reaction mechanism of sesamin biosynthesis by cytochrome P450 Shoji, Mitsuo
ICCP450-JSSS 招待有り
75. Origin of homochirality of amino acids Shoji, Mitsuo
ICPAC Bali 2023 招待有り
76. The reaction mechanism of bacterial copper amine oxidase: interplay of theoretical QM/MM calculations and experimental methods Shoji, Mitsuo
CJK-WTCC 招待有り
77. Quantum chemistry study of the origin of homochirality of amino acids Shoji, Mitsuo
CJK-WTCC 招待有り
78. 量子化学計算を活用した複雑酵素反応および生体分子ホモキラリティ機構の解明 Shoji, Mitsuo
量子生命科学会第5回大会招待有り
79. ”高速分子動画”領域で研究連携中の酵素反応の量子化学解析についての最近の進捗 Shoji, Mitsuo
令和5年度シンポジウム・領域会議
80. Overview of our research collaborations performed in the research area of “molecular movies” 庄司, 光男
高速分子動画国際シンポジウム２０２３