Molecular dynamics simulation reveals spin-state interconversions in the photosystem II catalytic cluster, indicating a mechanistic pathway from the S2 to S3 state.
Split and polish: Quantum mechanics/molecular mechanics simulations reveal the role of spin surfaces, kinetics, and thermodynamics on the interconversion between two structural models of the {Mn4CaO5} cluster (see picture) in the S2 state of the water-splitting Kok's cycle in photosystem II. The results account for the temperature, illumination, and procedure dependence of historical EPR experiments and suggest a detailed pathway for the S2 to S3 transition.
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Bovi et al. (2013) studied this question.
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