A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations

T Shoeib, G D Ruggiero, K W M Siu, A C Hopkinson, I H Williams

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

A hybrid quantum mechanical molecular mechanical (QMMM) approach is used to study H3O+, H2O, NH4+, NH3, Cl-, HCl, F-, HF, CH3COO-, CH3COOH, Ag+ 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 between the zwitterionic and nonzwitterionic forms is calculated as a lower limit and is in line with previous findings. The first theoretical examination of the Ag+-glycine complex in solution is presented. (C) 2002 American Institute of Physics.
Original languageEnglish
Pages (from-to)2762-2770
Number of pages9
JournalJournal of Chemical Physics
Volume117
Issue number6
DOIs
Publication statusPublished - 2002

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