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).
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry