Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures

Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Kizashi Yamaguchi

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)

    Abstract

    Large-scale QM/MM calculations including hydrogen-bonding networks in the oxygen evolving complex (OEC) of photosystem II (PSII) were performed to elucidate the geometric structures of the CaMn4O5 cluster in the key catalytic states (Si (i = 0–3)). The optimized Mn–Mn, Ca–Mn and Mn–O distances by the large-scale QM/MM starting from the high-resolution XRD structure were consistent with those of the EXAFS experiments in the dark stable S1 state by the Berkeley and Berlin groups. The optimized geometrical parameters for other Si (i = 0, 2, 3) states were also consistent with those of EXAFS, indicating the importance of the large-scale QM/MM calculations for the PSII-OEC.

    Original languageEnglish
    Pages (from-to)354-363
    Number of pages10
    JournalChemical Physics Letters
    Volume658
    DOIs
    Publication statusPublished - Aug 1 2016

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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