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Abstract Water oxidation occurring in oxygenic natural photosynthesis is catalyzed by the protein-cofactor complex Photosystem II. The catalytic cycle leading to the water splitting into protons, electrons and molecular oxygen,… Click to show full abstract
Abstract Water oxidation occurring in oxygenic natural photosynthesis is catalyzed by the protein-cofactor complex Photosystem II. The catalytic cycle leading to the water splitting into protons, electrons and molecular oxygen, consists of five consecutive steps, namely S0-S4. Here, using QM/MM Molecular Dynamics simulations, we characterized structural and magnetic properties of the putative S4 state prior to O2 release, considering two different spin multiplicities. Our results show an overall stability for both simulated systems in the ps timescale. Nonetheless, analysis of structural and magnetic properties identified discrepancies between the two simulations, conceivably having different consequences on the O2 evolution.
Journal Title: Chemical Physics Letters
Year Published: 2020
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