Volume 198, 2017

Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures

Abstract

Large-scale QM/MM calculations were performed to elucidate an optimized geometrical structure of a CaMn4O5 cluster with and without water insertion in the S3 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 S3 state, whereas the right (R)-opened structure became more stable if one water molecule is inserted to the Mn4Ca cluster. The optimized Mna(4)–Mnd(1) distance determined by QM/MM was about 5.0 Å for the S3 structure without an inserted hydroxide anion, but this is elongated by 0.2–0.3 Å 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.

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
09 nov 2016
Accepted
22 nov 2016
First published
22 nov 2016

Faraday Discuss., 2017,198, 83-106

Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures

M. Shoji, H. Isobe, T. Nakajima, Y. Shigeta, M. Suga, F. Akita, J. Shen and K. Yamaguchi, Faraday Discuss., 2017, 198, 83 DOI: 10.1039/C6FD00230G

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