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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. 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
2. Comparison of theoretical methods for calculating Strecker degradation Shota Ishida; Enlai Xie; Daichi Iwata; Koichi MiyagawaMitsuo Shoji
CHEMISTRY LETTERS 54: (2025) Semantic Scholar
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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)
14. 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
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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

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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
10. 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. O-O bond formation promoted by a phenol radical in a ruthenium complex 庄司, 光男
IPS24_ICARP2024 Young
82. アミノ酸ホモキラリティの起源と増幅についての理論化学的探求庄司, 光男
第26回理論化学討論会
83. アミノ酸ホモキラリティ起源についての理論探究庄司, 光男
研究会「宇宙線学」の共創
84. 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
85. 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
86. QM/MM study of the reaction mechanism of sesamin biosynthesis by cytochrome P450 Shoji, Mitsuo
ICCP450-JSSS 招待有り
87. Origin of homochirality of amino acids Shoji, Mitsuo
ICPAC Bali 2023 招待有り
88. 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
89. Quantum chemistry study of the origin of homochirality of amino acids Shoji, Mitsuo
CJK-WTCC 招待有り
90. 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
91. ”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
92. 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
93. 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
94. 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
95. 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
96. 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
97. 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
98. 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
99. 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
100. A Large Conformational Change of the Quinone Cofactor in Bacterial Copper Amine Oxidase Shoji, Mitsuo
ICPAC Kota Kinabalu 2022 招待有り