quantum mechanics 34 unclassified drug article 24 priority journal 20 Models, Molecular 16 Quantum Theory 14 molecular mechanics 12 nonhuman 12 Article 10 Thermodynamics 10 crystal structure 10 molecular dynamics 10 molecular model 10 Computer Simulation 8 Molecular Dynamics Simulation 8 Molecular dynamics 8 Oxygen 8 catalysis 8 controlled study 8 hydrogen bond 8 oxygen 8 reaction analysis 8 Animals 6 Conformations 6 Crystallography, X-Ray 6 Density functional theory 6 Humans 6 Kinetics 6 Ligands 6 Protein Binding 6