Ligands article 36 priority journal 36 Protein Conformation 32 molecular dynamics 30 protein conformation 30 Humans 26 Molecular dynamics 24 ligand 24 Protein Binding 22 Animals 20 human 20 unclassified drug 20 Models, Molecular 18 Thermodynamics 16 ligand binding 16 nonhuman 16 Molecular Dynamics Simulation 14 chemistry 14 thermodynamics 14 Binding Sites 12 Conformations 12 Molecular dynamics simulations 12 Protein Structure, Tertiary 12 Proteins 12 binding site 12 conformational transition 12 histidine 12 Binding energy 10 Histidine 10