Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

Molecular dynamics studies of the proposed proton transport pathways in [FeFe]-hydrogenase reveal that the large pocket of water present in the enzyme (shown in red and indicated with arrows in the figure) is not critical for proton transport. The largely residue-based proton pathway (cyan) was further studied to understand the nature and role of hydrogen bonding in the pathway.153