Ontology highlight
ABSTRACT:
SUBMITTER: Liang R
PROVIDER: S-EPMC4941487 | biostudies-literature | 2016 Jul
REPOSITORIES: biostudies-literature
Liang Ruibin R Swanson Jessica M J JM Peng Yuxing Y Wikström Mårten M Voth Gregory A GA
Proceedings of the National Academy of Sciences of the United States of America 20160623 27
Cytochrome c oxidase (CcO) reduces oxygen to water and uses the released free energy to pump protons across the membrane. We have used multiscale reactive molecular dynamics simulations to explicitly characterize (with free-energy profiles and calculated rates) the internal proton transport events that enable proton pumping during first steps of oxidation of the fully reduced enzyme. Our results show that proton transport from amino acid residue E286 to both the pump loading site (PLS) and to th ...[more]