Coupled electron and proton transfer reactions during the OÂ âÂ E transition in bovine cytochrome c oxidase

Article ID	Journal	Published Year	Pages	File Type
10795886	Biochimica et Biophysica Acta (BBA) - Bioenergetics	2012	12 Pages	PDF

Abstract

âº DFT/electrostatic method is used to study proton pumping in cytochrome oxidase. âº Novel features of His291 pumping model are considered. âº The coupling of PT from Glu242 to His291 to ET between the hemes is discussed. âº The pKas and Ems of the key ionizable and redox groups are evaluated.

Keywords

PLS P-side n-Side SCRF BNC CCO PBE DFT adenosine-5′-triphosphate ATP electron transfer Proton transfer Self-Consistent Reaction Field cytochrome c oxidase Donor–acceptor system Binuclear center Poisson–Boltzmann equation gating mechanism Density functional theory Midpoint potential proton pumping