Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography

Mitsuo Shoji, Hiroshi Isobe, Jian-Ren Shen, Michihiro Suga, Fusamichi Akita, Koichi Miyagawa, Yasuteru Shigeta, Kizashi Yamaguchi

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The fully optimized geometrical structures of the CaMn4Ox (x = 5, 6) clusters in the Si (i = 0–3) states of the Kok cycle of photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics (QM/MM) calculations were compared to recent experimental results based on serial femtosecond crystallography (SFX). The Mn–Mn and Ca–Mn distances obtained by the QM/MM calculations were found to be totally comparable to the SFX experiments, elucidating the entire Kok cycle involving the S4 transition state during the O–O bond formation for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII).

Original languageEnglish
Pages (from-to)416-425
Number of pages10
JournalChemical Physics Letters
Volume730
DOIs
Publication statusPublished - Sep 1 2019

ASJC Scopus subject areas

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

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