Journal
FARADAY DISCUSSIONS
Volume 198, Issue -, Pages 83-106Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6fd00230g
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Funding
- HPCI system research projects [hp150128, hp160170]
- MEXT, Japan [24000018]
- Grants-in-Aid for Scientific Research [16H06162, 15H01642, 24000018, 26410002] Funding Source: KAKEN
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Large-scale QM/MM calculations were performed to elucidate an optimized geometrical structure of a CaMn4O5 cluster with and without water insertion in the S-3 state of the oxygen evolving complex (OEC) of photosystem II (PSII). The left (L)-opened structure was found to be stable under the assumption of no hydroxide anion insertion in the S-3 state, whereas the right (R)-opened structure became more stable if one water molecule is inserted to the Mn4Ca cluster. The optimized Mn-a(4)-Mn-d(1) distance determined by QM/MM was about 5.0 angstrom for the S-3 structure without an inserted hydroxide anion, but this is elongated by 0.2-0.3 angstrom after insertion. These computational results are discussed in relation to the possible mechanisms of O-O bond formation in water oxidation by the OEC of PSII.
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