庄司 光男 / Shoji, Mitsuo

計算科学研究センター 助教 / Assistant Professor, Center for Computational Sciences

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論文 / Publication

  1. Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S-3 state of the oxygen evolving complex of photosystem II Isobe, Hiroshi, Shoji, Mitsuo, Suzuki, Takayoshi, Shen, Jian-Ren, Yamaguchi, Kizashi JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 405 (2021)
  2. A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O Miyagawa, Koichi, Isobe, Hiroshi, Shoji, Mitsuo, Kawakami, Takashi, Yamanaka, Shusuke, Yamaguchi, Kizashi JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 405 (2021)
  3. Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process Kenji Mishima, Mitsuo Shoji, Yasufumi Umena, Mauro Boero, Yasuteru Shigeta 93 (12) 1509 - 1519 (2020)
  4. Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase Sotaro Yamasaki, Mitsuo Shoji, Megumi Kayanuma, Vladimir Sladek, Daniel Ken Inaoka, Yuichi Matsuo, Tomoo Shiba, Luke Young, Anthony L. Moore, Kiyoshi Kita, Yasuteru Shigeta Biochimica et Biophysica Acta (BBA) - Bioenergetics 1862 (4) 148356 - 148356 (2020)
  5. Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by Miyagawa, K, Yamanaka, S, Isobe, H, Shoji, Mitsuo, Kawakami, T, Taniguchi, M, Okumura, M, Yamaguchi, K Physical Chemistry Chemical Physics 46 (22) 27191 - 27205 (2020)
  6. Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase Mitsuo Shoji, Takeshi Murakawa, Mauro Boero, Yasuteru Shigeta, Hideyuki Hayashi, Toshihide Okajima RSC Advances 10 (63) 38631 - 38639 (2020)
  7. Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions Shoji,Mitsuo Journal of Photochemistry and Photobiology A: Chemistry 405 112923 (2020)
  8. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems Yamaguchi, Kizashi, Isobe, Hiroshi, Shoji, Mitsuo, Miyagawa, Koichi, Yamanaka, Shusuke, Kawakami, Takashi, Nakajima, Takahito J. Photochem. Photobiol. A 402 (112791) 1 - 22 (2020)
  9. Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing. Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima (2020)
  10. Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing Miyagawa, K, Shoji, Mitsuo, Isobe, H, Yamanaka, S, Kawakami, T, Okumura, M, Yamaguchi, K Molecular Physics 118 (21-22) e1760388 (2020)
  11. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi 746 (2020)
  12. Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine Shoji, Mitsuo, Abe, Y, Boero, M, Shigeta, Y, Y., Nishida Physical Chemistry Chemical Physics 22 (29) 16552 - 16561 (2020)
  13. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site. Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi 167 (4) 357 - 364 (2020)
  14. 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 K. Miyagawa, H. Isobe, T. Kawakami, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi 734 136731 (2019)
  15. Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site Machida, Yasuhiro, Murakawa, Takeshi, Sakai, Akiko, Shoji, Mitsuo, Shigeta, Yasuteru, Hayashi, Hideyuki Journal of biochemistry 167 (4) 357 - 364 (2019)
  16. Domain-based local pair natural orbital CCSD (T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state Shoji, Mitsuo Chemical Physics Letters 732 136660 (2019)
  17. Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II 庄司,光男 Molecular Physics (2019)
  18. Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography Shoji, Mitsuo, Isobe, Hiroshi, Shen, Jian-Ren, Suga, Michihiro, Akita, Fusamichi, Miyagawa, Koichi, Shigeta, Yasuteru, Yamaguchi, Kizashi CHEMICAL PHYSICS LETTERS 730 416 - 425 (2019)
  19. First-Principles Study of the Reaction Mechanism of CHO plus H on Graphene Surface Kayanuma Megumi, Shoji Mitsuo, Furuya Kenji, Kamiya Katsumasa, Aikawa Yuri, Umemura Masayuki, Shigeta Yasuteru JOURNAL OF PHYSICAL CHEMISTRY A 123 (26) 5633 - 5639 (2019)
  20. Reaction mechanism of non-enzymatic stereoselective formation of wine lactone Kyan, Akane, Kayanuma, Megumi, Shoji, Mitsuo, Shigeta, Yasuteru CHEMICAL PHYSICS LETTERS 725 114 - 118 (2019)

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発行:筑波大学 URA研究戦略推進室・研究推進部