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article quantum mechanics 135 priority journal 34 calculation 32 mathematical analysis 32 Quantum Theory 28 molecular dynamics 27 molecular mechanics 24 unclassified drug 24 Models, Molecular 20 energy 20 density 18 quantum theory 18 catalysis 17 Computer Simulation 16 geometry 16 hydrogen bond 16 nonhuman 16 crystal structure 15 chemical structure 14 chemistry 14 gravity 14 model 14 molecular model 14 oxygen 14 theory 14 Molecular Dynamics Simulation 13 Humans 12 acceleration 12 computer simulation 12