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Continuum solvation models: Dissecting the free energy of solvation

Posted September 5th, 2013 by ccurutchet
TitleContinuum solvation models: Dissecting the free energy of solvation
Publication TypeJournal Article
Year of Publication2003
AuthorsLuque, FJ, Curutchet C, Munoz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelpi JL, Orozco M
JournalPhysical Chemistry Chemical Physics
Volume5
Issue18
Pagination3827 - 3836
Date Published2003
ISBN Number1463-9076
Keywordsconsistent reaction field, density-functional theory, electrostatic free-energy, iv atomic charges, molecular-surface area, mst-scrf calculations, nonlinear schrodinger-equation, nucleic-acid bases, simple computational model, solvent effect theories
AbstractThe most usual self-consistent reaction field (SCRF) continuum models for the description of solvation within the quantum mechanical (QM) framework are reviewed, trying to emphasize their common roots as well as the inherent approximations assumed in the calculation of the free energy of solvation. Particular attention is also paid to the specific features involved in the development of current state-of-the-art QM SCRF continuum models. This is used to discuss the need to maintain a close correspondence between each SCRF formalism and the specific details entailing its parametrization, as well as the need to be cautious in analyzing the balance between electrostatic and non-electrostatic contributions to the solvation free energy between different SCRF models. Finally, special emphasis is given to the post-processing of the free energy of solvation to derive parameters providing a compact picture of the ability of a molecule to interact with different solvents, which can be of particular interest in biopharmaceutical studies.