chemistry article 58 crystal structure 54 X ray crystallography 52 Crystallography, X-Ray 50 chemical structure 50 metabolism 44 Article 34 Crystal structure 34 Models, Molecular 34 crystallization 34 priority journal 34 molecular dynamics 30 nonhuman 30 Crystallization 28 hydrogen bond 28 protein conformation 26 unclassified drug 26 Molecular Structure 24 human 24 controlled study 22 synthesis 22 Humans 20 Protein Conformation 20 Animals 18 Ligands 18 animal 18 binding site 18 Hydrogen bonds 16 Molecular Dynamics Simulation 16