Protein Structure, Tertiary 52 molecular dynamics article 36 Molecular Dynamics Simulation 30 chemistry 30 protein tertiary structure 30 unclassified drug 28 Humans 24 controlled study 24 human 24 nonhuman 24 Molecular dynamics 22 metabolism 22 priority journal 22 Binding Sites 20 Protein Binding 18 Animals 16 Ligands 16 Protein Structure, Secondary 14 Proteins 14 Thermodynamics 14 binding site 14 conformational transition 14 protein domain 14 Crystallography, X-Ray 12 binding affinity 12 genetics 12 protein binding 12 thermodynamics 12 Article 10