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On understanding proton transfer to the biocatalytic [Fe―Fe]H sub-cluster in [Fe―Fe]H2ases: QM/MM MD simulations

EngineeringBiochemistryNatural SciencesEnzyme CatalysisProton TransferProton-coupled Electron TransferQm/mm Md SimulationsCatalysisComputational ChemistryHydrogenChemistryStructure-function Enzyme KineticsChemical Kinetics