Ligands article 152 ligand 136 chemistry 106 molecular dynamics 88 nonhuman 84 priority journal 84 Humans 74 Models, Molecular 74 Molecular dynamics 72 human 66 unclassified drug 66 Animals 64 Protein Binding 62 chemical structure 58 controlled study 58 metabolism 56 ligand binding 54 Proteins 52 Binding Sites 48 Molecular Dynamics Simulation 46 Crystallography, X-Ray 44 Kinetics 44 hydrogen bond 44 protein binding 44 Thermodynamics 40 X ray crystallography 40 Computer Simulation 36 binding site 36 Hydrogen bonds 34