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Continuum and discrete calculation of fractional contributions to solvation free energy
Author(s) -
Morreale Antonio,
Gelpí Josep Lluis,
Luque F. Javier,
Orozco Modesto
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10323
Subject(s) - solvation , implicit solvation , molecular dynamics , statistical physics , context (archaeology) , series (stratigraphy) , quantum , force field (fiction) , field (mathematics) , computational chemistry , physics , chemistry , molecule , mathematics , quantum mechanics , pure mathematics , paleontology , biology
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1610–1623, 2003