chemical model Models, Chemical 120 article 102 chemistry 100 Computer Simulation 46 computer simulation 46 chemical structure 34 metabolism 28 priority journal 26 Models, Molecular 24 methodology 22 nonhuman 20 Kinetics 18 Quantum Theory 18 kinetics 18 quantum theory 18 Proteins 16 conformation 16 unclassified drug 16 Algorithms 14 Ligands 14 Molecular dynamics 14 Water 14 algorithm 14 pH 14 water 14 Animals 12 Hydrogen-Ion Concentration 12 Models, Biological 12 Molecular Conformation 12