Molecular Dynamics (MD) simulations were performed for all three enzyme systems using Amber22 . All metal sites (Cytochrome C, Liver Alcohol Dehydrogenase) were parametrized using MCPB.py . To obtain equilibrated structures for production runs, we ran a solvent-only minimization, full system minimization, heating simulation to 300K, NPT restrained simulation for 1ns to achieve uniform density, and an NPT equilibration simulation for 5ns. We then ran five 100ns NPT production run simulations for each enzyme to provide dynamic sampling.