article molecular model 102 priority journal 50 unclassified drug 48 nonhuman 44 Animals 38 controlled study 36 chemical structure 28 Models, Molecular 26 Humans 20 Protein Binding 18 human 18 molecular dynamics 18 structure analysis 18 Molecular dynamics 16 chemistry 16 conformation 16 hydrogen bond 16 molecular interaction 16 Ligands 14 Magnetic Resonance Spectroscopy 14 Molecular modeling 14 quantum mechanics 14 structure activity relation 14 Molecular Dynamics Simulation 12 Molecular Structure 12 enzyme active site 12 synthesis 12 withanolide 12 Binding Sites 10