Movie S2.
A 15-ps QM/MM MD trajectory in which Asp407 is initially protonated. The water wire between protonated Asp407 and neutral His413 dissociates in agreement with classical simulation data (main text).
Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations
PNAS. 2017. 114:E10339-E10348 DOI: 10.1073/pnas.1708628114