Cavity hydration dynamics in cytochrome c oxidase and functional implications.

ABSTRACT: Cytochrome c oxidase (CcO) is a transmembrane protein that uses the free energy of O₂ reduction to generate the proton concentration gradient across the membrane. The regulation of competitive proton transfer pathways has been established to be essential to the vectorial transport efficiency of CcO, yet the underlying mechanism at the molecular level remains lacking. Recent studies have highlighted the potential importance of hydration-level change in an internal cavity that connects the proton entrance channel, the site of O₂ reduction, and the putative proton exit route. In this work, we use atomistic molecular dynamics simulations to investigate the energetics and timescales associated with the volume fluctuation and hydration-level change in this central ca

SUBMITTER: Son CY 

PROVIDER: S-EPMC5651761 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature