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Continuum and discrete calculation of fractional contributions to solvation free energy

Posted June 8th, 2010 by pschmidtke
TitleContinuum and discrete calculation of fractional contributions to solvation free energy
Publication TypeJournal Article
Year of Publication2003
AuthorsMorreale, A, Gelpi JL, Luque FJ, Orozco M
JournalJournal of computational chemistry
Volume24
Issue13
Pagination1610 - 1623
Date Published2003/10//
KeywordsAlgorithms; Computational Biology/methods; Computer Simulation; Energy Transfer; Models, Chemical; Molecular Structure; Pharmaceutical Preparations/chemistry; Structure-Activity Relationship; Thermodynamics
AbstractApproaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found that for a series of typical pharmacological drugs there is a good agreement between the different fractional descriptions. Algorithms reported here can be easily applied as molecular descriptors in the context of quantitative structure-activity relationships.