Continuum and discrete calculation of fractional contributions to solvation free energy.

TitleContinuum and discrete calculation of fractional contributions to solvation free energy.
Publication TypeJournal Article
Year of Publication2003
AuthorsMorreale, Antonio, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto
JournalJ Comput Chem
Volume24
Pagination1610-23
Date Published2003 Oct
ISSN0192-8651
KeywordsAlgorithms, Chemical, Computational Biology, Computer Simulation, Energy Transfer, Models, Molecular Structure, Pharmaceutical Preparations, Structure-Activity Relationship, Thermodynamics
Abstract

Approaches 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.

DOI10.1002/jcc.10323