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p K a Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

Ho, Junming; Coote, Michelle


In this study, the aqueous pKa values for 13 neutral, 10 cationic, and 5 anionic carbon acids, including amino acids, peptides, and related species have been calculated using the high level ab initio composite procedure, G3MP2+//BMK, combined with solvation energies that were calculated using the CPCM-(UAKS/UAHF), COSMO-RS, and SM6 continuum models. The pK as were further calculated using three schemes, namely the direct method and the proton exchange method as well as the inclusion of an...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct800335v


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