S0-state model of the oxygen-evolving complex of photosystem II

Rhitankar Pal, Christian F.A. Negre, Leslie Vogt, Ravi Pokhrel, Mehmed Z. Ertem, Gary W. Brudvig, Victor S. Batista

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67 Citations (Scopus)


The S0 → S1 transition of the oxygen-evolving complex (OEC) of photosystem II is one of the least understood steps in the Kok cycle of water splitting. We introduce a quantum mechanics/molecular mechanics (QM/MM) model of the S0 state that is consistent with extended X-ray absorption fine structure spectroscopy and X-ray diffraction data. In conjunction with the QM/MM model of the S1 state, we address the proton-coupled electron-transfer (PCET) process that occurs during the S 0 → S1 transition, where oxidation of a Mn center and deprotonation of a μ-oxo bridge lead to a significant rearrangement in the OEC. A hydrogen bonding network, linking the D1-D61 residue to a Mn-bound water molecule, is proposed to facilitate the PCET mechanism.

Original languageEnglish
Pages (from-to)7703-7706
Number of pages4
Issue number44
Publication statusPublished - Nov 5 2013

ASJC Scopus subject areas

  • Biochemistry

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