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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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3. フロンティア庄司, 光男
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4. フロンティア庄司, 光男
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5. フロンティア庄司, 光男
理論化学会 2024年1月
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)
7. 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
8. 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
9. Gaussian16で始める量子化学超入門庄司, 光男
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

41. 光化学系II酸素発生中心における水分解反応機構についての理論解析庄司, 光男
第４６回生体分子科学討論会 2019年6月21日
42. A new algorithm searching stable molecular structures and reaction pathways by introducing repulsive interactions among walkers Shoji, Mitsuo
ICQC 2018 2019年6月20日
43. Spin States and O-O bond formation mechanisms in the Oxygen-Evolving Complex of Photosystem II Shoji, Mitsuo
AWEST2019 2019年6月17日招待有り
44. Water-Splitting Reactions in the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM calculations Shoji, Mitsuo
ICOPP2019 2019年5月22日招待有り
45. 光合成水分解反応の反応機構についての理論的探求 Shoji, Mitsuo
ミニシンポジウム『生命科学と物質科学の融合による新規エネルギー・物質変換技術の創造をめざして』 2019年5月18日招待有り
46. Glycine Formation Reactions via Non-Radical and Radical Processes in Interstellar Medium Shoji, Mitsuo
Life3E'2019 2019年3月26日
47. 光化学系II酸素発生中心におけるCaイオンの役割についてのQM/MM解析 Shoji, Mitsuo
第９９回日本化学会春季年会 2019年3月17日
48. Water Insertion Reactions of the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM Shoji, Mitsuo
Theoretical Chemistry Symposium 2019 (TCS2019) 2019年2月14日招待有り
49. A new approach for searching reaction pathways applicable to quantum mechanical calculations Shoji, Mitsuo
CCS–EPCC Joint Workshop 2018年12月4日招待有り
50. 銅含有アミン酸化酵素におけるセミキノンラジカル生成機構についての理論的解明 Shoji, Mitsuo
第32回分子シミュレーション討論会 2018年11月30日
51. Water insertion reactions in the oxygen-evolving complex of photosystem II revealed by QM/MM calculations Shoji, Mitsuo
ICPAC Langkawi 2018 2018年10月31日招待有り
52. QM/MM study on the O2 formation and O2 release mechanism in the oxygen-evolving complex of photosystem II Shoji, Mitsuo
the 56th Annual Meeting of The BioPhysical Society of Japan 2018年9月16日
53. QM/MM study on the S state transitions of the oxygen-evolving complex in photosystem II Shoji, Mitsuo
the 43rd International Conference on Coordination Chemistry (ICCC2018) 2018年8月3日招待有り
54. 分子構造および反応機構探索アルゴリズムの新展開 Shoji, Mitsuo
第18回日本蛋白質科学会年会 2018年6月26日
55. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5, 6) cluster in the Kok cycle S-i (i=0-3) of oxygen evolving complex of photosystem II Yamaguchi, Kizashi; Yamanaka, Shusuke; Isobe, Hiroshi; Shoji, Mitsuo; Miyagawa, Kouichi; Nakajima, Takahito; Kawakami, Takashi; Okumura, Mitsutaka
1st European Congress on Photosynthesis Research (EPS) 2018年6月25日
56. A new approach for searching stable molecular structures by introducing repulsive interactions among walkers Shoji, Mitsuo
7thJCS 2018年5月21日
57. 分子構造探索および反応経路探索のための新手法(GLAS 法)の提唱 Shoji, Mitsuo
第２１回理論化学討論会 2018年5月16日
58. QM/MM study on the S4 -> S0 transition of the Oxygen-Evolving Complex in Photosystem II Shoji, Mitsuo
5th IWSES 2018年3月20日
59. 新規分子構造探索アルゴリズム(GLAS法)の提案庄司, 光男
日本生物物理学会東京支部会 2018年3月13日
60. QM/MM Studies of the Reaction Mechanisms of Metalloenzymes Kayanuma, Megumi; Shoji, Mitsuo; Shigeta, Yasuteru
International Congress on Pure & Applied Chemistry 2018 2018年3月7日招待有り