Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation
Kizashi Yamaguchi 1,2,6, Koichi Miyagawa 3, Mitsuo Shoji 3,
Takashi Kawakami 2,4, Hiroshi Isobe 5, Shusuke Yamanaka 4,
Takahito Nakajima 2
Photosynthesis Research (2023)
1 Center for Quantum Information and Quantum Biology (QIQB), Osaka University, Toyonaka 560-0043, Japan
2 RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan
3 Center of Computational Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
4 Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan
5 Research Institute for Interdisciplinary Science, and Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan
6 SANKEN, Osaka University, Ibaraki, Osaka 567-0047, Japan
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