article 65 molecular dynamics 59 priority journal 44 Molecular dynamics 40 chemistry 39 Ligands 36 unclassified drug 34 Molecular Dynamics Simulation 33 Models, Molecular 32 nonhuman 32 Computer Simulation 28 Humans 28 Thermodynamics 26 metabolism 26 Binding Sites 25 oxygen 24 Kinetics 23 computer simulation 23 ligand 23 Protein Binding 22 Proteins 22 nitric oxide 22 Protein Conformation 21 protein conformation 21 Animals 20 Oxygen 20 controlled study 20 binding site 19 protein structure 19 heme 18