chemistry molecular dynamics 83 Molecular Dynamics Simulation 64 metabolism 51 Molecular dynamics 47 article 37 Article 34 priority journal 32 human 30 Humans 29 unclassified drug 28 Thermodynamics 26 nonhuman 26 thermodynamics 26 Models, Molecular 23 genetics 22 water 22 controlled study 21 Water 20 chemical structure 20 protein binding 20 Protein Binding 19 binding site 19 protein conformation 19 kinetics 18 Animals 17 Kinetics 17 Ligands 17 amino acid sequence 17 animal 17