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Coupled Semiempirical Quantum Mechanics and Molecular Mechanics (QM/MM) Calculations on the Aqueous Solvation Free Energies of Ionised Molecules

Cummins, Peter; Gready, Jill

Description

The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical (QM/MM) model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
URI: http://hdl.handle.net/1885/92447
Source: Journal of Computational Chemistry

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