Molecular Dynamics Simulation 4 Molecular dynamics 4 hydrogenase 4 molecular dynamics 4 thermodynamics 4 Adsorption 2 Adsorption behavior 2 Adsorption mechanism 2 Alkanes 2 Alkanethiols 2 Amino-terminated 2 Atomic levels 2 Bacterial Proteins 2 Binding Sites 2 Chemically modified electrode 2 Computer Simulation 2 Desulfovibrio 2 Desulfovibrio gigas 2 Desulfovibrio vulgaris 2 Electrodes 2 Fluorine 2 Functionalized surfaces 2 Gigas 2 Gold 2 Highly-ionized 2 Hydrogen-Ion Concentration 2 Hydrogenase 2 Hydrogenases 2 Immobilized Proteins 2 Initial adsorption 2