Article molecular dynamics protein conformation 30 chemistry 28 priority journal 26 metabolism 22 Protein Conformation 20 unclassified drug 20 Molecular Dynamics Simulation 18 binding site 16 conformational transition 16 nonhuman 16 Binding Sites 14 Molecular dynamics 14 crystal structure 14 controlled study 12 protein binding 12 protein domain 12 Protein Binding 10 catalysis 10 enzymology 10 genetics 10 ligand 10 Crystallography, X-Ray 8 Ligands 8 Models, Molecular 8 Proteins 8 X ray crystallography 8 amino acid sequence 8 beta sheet 8