Jump to main content
Jump to site search


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

Author affiliations

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.

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 09 Nov 2016, accepted on 22 Nov 2016, published on 22 Nov 2016 and first published online on 22 Nov 2016


Article type: Paper
DOI: 10.1039/C6FD00230G
Citation: Faraday Discuss., 2017, Advance Article
  •   Request permissions

    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, Advance Article , DOI: 10.1039/C6FD00230G

Search articles by author