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Methods to Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous p Ka Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules

Xu, Longkun; Coote, Michelle


Many approaches have been used to improve the accuracy of implicit solvent models including solute cavity scaling, introducing explicit solvent molecules, and changing the level of theory for the solvation calculations. Here, we compare these strategies using a large test set of aqueous pKa values for amines, nucleobases, carboxylic acids, thiols, peptide carbon acids, alcohols, and anilines for the specific case of solvation model density (SMD) within the framework of a thermodynamic cycle in...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b04920
Access Rights: Open Access


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