QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi

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50 Citations (Scopus)

Abstract

Abstract Catalytic reactions of the proton and electron transfers occurring at the oxygen-evolving complex (OEC) of photosystem II during the S2-S3 transition were investigated by the quantum mechanics/molecular mechanics (QM/MM) methodology. Two favorable reaction pathways were elucidated. Both reactions start by moving the Ca-bound water (W3) to the vacant Mn(III) coordination at the left-opened (L) or right-opened (R) form. The former reaction pathway, in which W3 coordinates to the Mn4 at the S2-L form, has lower activation barriers than the latter. Thus, easier proton transfers from W3 to the Tyr161 phenol anion can be performed.

Original languageEnglish
Article number33170
Pages (from-to)172-179
Number of pages8
JournalChemical Physics Letters
Volume636
DOIs
Publication statusPublished - Aug 10 2015

ASJC Scopus subject areas

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

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