molecular model 98 article 51 priority journal 50 Models, Molecular 45 chemistry 43 unclassified drug 42 nonhuman 36 metabolism 32 Article 29 Animals 28 controlled study 28 molecular dynamics 26 Humans 25 chemical structure 23 human 23 Molecular dynamics 17 structure activity relation 17 Molecular modeling 16 Protein Binding 15 genetics 15 protein conformation 15 amino acid sequence 14 hydrogen bond 14 molecular docking 14 Molecular Dynamics Simulation 13 Protein Conformation 13 Structure-Activity Relationship 12 conformation 12 quantum mechanics 12 synthesis 12