The proton transfer along the so-called D- and K- channels in cytochrome c oxidase is investigated by a combination of classical molecular dynamics simulations and quantum chemical calculations. Discrete protonation and conformational states are combined to a transition network, allowing to determine the most probable proton transfer pathways. We will also investigate the communication within the protein, e.g. between the two channels. Moreover, the impact of the redox state on the communication and on the proton transfer pathways will be explored so as to obtain a comprehensive picture of the coupling between redox-reaction and protonation dynamics.
DFG Programme
Collaborative Research Centres
