Shoji Mitsuo

ショウジミツオ | Shoji Mitsuo

Affiliation and department：
Job title： Assistant Professor

Research field (1)： Bio-, chemical, and soft-matter physics

Research keywords (5)：分子磁性 , 多核金属錯体 , 生物無機化学 , 反応機構の理論解明 , 酵素反応

Research theme for competitive and other funds (3)：

2019 - 2023 生体内量子多体系における特異的化学反応の機構解明
2020 - 2022 自然・半導体・分子触媒で利用可能な多様な水分解反応機構の解明
酵素反応機構の解明、生物無機化学、分子動力学、分子磁性、多核金属錯体、可視化プログラム(Makiko)

Papers (99)：

Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, et al. Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing. Proceedings of the National Academy of Sciences of the United States of America. 2020
Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes. Chemical Physics Letters. 2020. 746
Shoji, Mitsuo, Abe, Y, Boero, M, Shigeta, Y, Y., Nishida. Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine. Physical Chemistry Chemical Physics. 2020
Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site. Journal of biochemistry. 2020. 167. 4. 357-364
K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi. Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state. Chemical Physics Letters. 2019. 734. 136731

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MISC (11)：

Hiroshi Isobe, Mitsuo Shoji, Jian Ren Shen, Kizashi Yamaguchi. Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II. Inorganic Chemistry. 2016. 55. 2. 502-511
Mitsuo Shoji, Hiroshi Isobe, Jian Ren Shen, Kizashi Yamaguchi. Geometric and electronic structures of the synthetic Mn4CaO4 model compound mimicking the photosynthetic oxygen-evolving complex. Physical Chemistry Chemical Physics, Journal of the Chemical Society - Faraday Transactions, Journal of the Chemical Society, Faraday Transactions I, Transactions of the Faraday Society, Journal of the Chemical Society, Faraday Transactions 1: Physical・・・. 2016. 18. 16. 11330-11340
Hiroshi Isobe, Mitsuo Shoji, Jian-Ren Shen, Kizashi Yamaguchi. Strong coupling between hydrogen bonding environment and redox chemistry during S2 to S3 transition in oxygen-evolving complex of photosystem II. J. Phys. Chem. 2015. 119. 43. 13922-13933
Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasufumi Umena, Keisuke Kawakami, Nobuo Kamiya, Jian-Ren Shen, Takahito Nakajima, Kizashi Yamaguchi. Large-scale QM/MM calculations of hydrogen bonding networks for proton transfer and water inlet channels for water oxidation-Theoretical system models of the oxygen-evolving complex of Photosystem II. Advances in Quantum Chemistry. 2015. 70. 325-413
Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasufumi Umena, Keisuke Kawakami, Nobuo Kamiya, Jian-Ren Shen, Takahito Nakajima, Kizashi Yamaguchi. Theoretical modeling of biomolecular systems I. Large scale QM/MM calculations of hydrogen bonding networks of oxygen evolving complex of Photosystem II. Mol. Phys. 2015. 113. 359-384

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Books (2)：

フリーソフトで始める分子モデリング
Amazon Kindle direct publishing 2020
A practical introduction to quantum chemical calculations with Gaussian16
Amazon Kindle direct publishing 2019

Lectures and oral presentations (41)：

酸化型[NiFe]ヒドロゲナーゼの活性中心についての理論的研究
(量子生命科学会第二回大会 2020)
GLAS アルゴリズムによる酵素反応機構の新規解明
(第33回分子シミュレーション討論会 2019)
Elucidation of the Entire Kok Cycle of the Photosynthetic Water Oxidation Using QM/MM Calculations
(3rd International Solar Fuels Conference (ISF-3) and International Conference on Artificial Photosynthesis-2019 2019)
Role of Valine 185 in the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM Calculations
(ISF-3 Young 2019)
Reaction mechanism of water splitting in photosystem II revealed by QM/MM calculations
(11th symposium on Discovery, Fusion, Creation of New Knowledge by Multidisciplinary Computational Sciences, CCS International Symposium 2019 2019)

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Professional career (1)：

博士(理学) (大阪大学)

Association Membership(s) (7)：

The Molecular Simulation Society of Japan , Chemical Society of Japan , Society of Computer Chemistry, Japan , The Japanese Biochemical Society , THE BIOPHYSICAL SOCIETY OF JAPAN , PROTEIN SCIENCE SOCIETY OF JAPAN , 理論化学研究会

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