article molecular model 98 priority journal 49 unclassified drug 47 nonhuman 43 Animals 36 controlled study 33 chemical structure 28 Models, Molecular 25 Humans 18 molecular dynamics 18 structure analysis 17 Molecular dynamics 16 Protein Binding 16 conformation 16 human 16 hydrogen bond 16 molecular interaction 16 chemistry 15 Magnetic Resonance Spectroscopy 14 Molecular modeling 14 quantum mechanics 14 structure activity relation 14 Ligands 13 Molecular Dynamics Simulation 12 Molecular Structure 12 synthesis 12 withanolide 12 enzyme active site 11 Binding Sites 10