article 61 molecular dynamics 48 priority journal 40 Molecular dynamics 38 chemistry 35 Models, Molecular 32 nonhuman 30 unclassified drug 30 Molecular Dynamics Simulation 29 Humans 28 Ligands 27 metabolism 26 oxygen 24 Proteins 23 Computer Simulation 22 Oxygen 22 controlled study 22 nitric oxide 21 Binding Sites 20 Kinetics 20 Protein Conformation 20 Animals 19 computer simulation 19 Mycobacterium tuberculosis 18 Protein Binding 18 human 18 Nitric Oxide 17 Thermodynamics 17 hemoprotein 16 protein conformation 16