Quantum chemistry 108 quantum chemistry 52 article 46 Molecular dynamics 26 Quantum theory 20 priority journal 20 Molecules 18 Quantum chemical calculations 18 calculation 18 Hydrogen bonds 16 Models, Molecular 16 controlled study 14 unclassified drug 14 Binding Sites 12 Chemical bonds 12 Density functional theory 12 Dynamics 12 Solvents 12 X ray diffraction 12 chemical structure 12 conformation 12 energy 12 geometry 12 mathematical analysis 12 Computer Simulation 10 Configuration interactions 10 Ground state 10 Hydrogen 10 Ions 10 Molecular dynamics simulations 10