A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical–molecular-mechanical calculations
نویسندگان
چکیده
منابع مشابه
A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations
A hybrid quantum mechanical molecular mechanical ~QMMM! approach is used to study H3O , H2O, NH4 1 , NH3 , Cl , HCl, F, HF, CH3COO , CH3COOH, Ag 1 and glycine in both zwitterionic and nonzwitterionic forms in water. The free energies of hydration of these species are presented and are shown to compare favorably with experimental values. The difference in water– glycine interaction energy betwee...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2005
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2064907