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Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase

This work focuses on the mechanism of proton pumping in the membrane enzyme cytochrome-c oxidase (CcO). CcO catalyzes oxygen reduction to water in a safe and controlled way. It is the key element of aerobic energy production and is responsible for over 90% of oxygen consumption inside living cells. We have developed an efficient hybrid approach, based on the empirical valence bond method, for modelling the coupled electron transfer-proton transfer processes and performed the first systematic structure-based calculations of the CcO energetics. The study has provided important new insights into the molecular mechanisms of proton transfer in CcO.