Article molecular model 56 priority journal 42 chemistry 40 metabolism 34 unclassified drug 32 Models, Molecular 30 controlled study 24 molecular dynamics 24 nonhuman 24 genetics 20 amino acid sequence 18 human 18 structure activity relation 18 Humans 16 molecular docking 16 Structure-Activity Relationship 14 protein conformation 14 Molecular Docking Simulation 12 Protein Conformation 12 chemical structure 12 conformational transition 12 protein binding 12 Animals 10 Molecular dynamics 10 Molecular modeling 10 Protein Binding 10 animal 10 binding site 10 enzyme activity 10