molecular dynamics protein conformation priority journal 50 Molecular dynamics 44 Protein Conformation 40 chemistry 40 Molecular Dynamics Simulation 38 nonhuman 34 unclassified drug 32 Article 30 article 30 metabolism 30 Models, Molecular 28 conformational transition 26 crystal structure 26 Humans 24 Proteins 24 controlled study 24 Animals 22 ligand 22 Ligands 20 Protein Binding 18 protein binding 18 thermodynamics 18 Binding Sites 16 Crystallography, X-Ray 16 Thermodynamics 16 human 16 molecular model 16 Kinetics 14