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Continuum Electrostatics Analysis Of The Kok Cycle Of Photosystem Ii, Witold Szejgis
Continuum Electrostatics Analysis Of The Kok Cycle Of Photosystem Ii, Witold Szejgis
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The Kok cycle is catalytic process by which the oxygen-evolving complex (OEC) of photosystem II (PSII) oxidizes two water molecules forming oxygen. Four OEC oxidation states (S0 to S3) in the Kok cycle precede the final product formation in the S4 state. Here a semi-empirical classical electrostatics analysis is applied to S0 to S3 states of the OEC is used to estimate the electrochemical midpoints for each S-state transition and the proton loss coupled to oxidation. To account for geometrical rearrangement within the cluster during Kok cycle optimized QM/MM geometries are used for each …