conformational transition 44 molecular dynamics unclassified drug article 24 ligand binding 24 nonhuman 24 priority journal 24 Molecular Dynamics Simulation 22 Molecular dynamics 20 controlled study 20 Models, Molecular 18 Protein Binding 18 chemistry 18 metabolism 18 Article 16 Humans 16 protein conformation 16 protein function 16 Binding Sites 14 Ligands 14 human 14 ligand 14 Computer Simulation 12 Mycobacterium tuberculosis 12 Protein Structure, Tertiary 12 binding site 12 molecular model 12 protein binding 12 simulation 12 Animals 10