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Continuum Electrostatics Analysis Of The Kok Cycle Of Photosystem Ii, Witold Szejgis

Dissertations, Theses, and Capstone Projects

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 …