Publication | Open Access
The S<sub>2</sub> State of the Oxygen‐Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path Towards the S<sub>3</sub> State
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2013
Year
EngineeringPhotobiologyChemistryOxygen‐evolving ComplexQm/mm DynamicsWater-splitting KokPhotocatalysisStructural ModelsPhotosynthesisBiophysicsHealth SciencesCluster SciencePhysicsPhotosystemsPhotochemistryMechanistic PhotochemistryPhysical ChemistrySpin SurfacesQuantum ChemistryWater SplittingCrystallographyS2 StateCondensed Matter PhysicsCluster Chemistry
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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