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Continuum and discrete calculation of fractional contributions to solvation free energy

✍ Scribed by Antonio Morreale; Josep Lluis Gelpí; F. Javier Luque; Modesto Orozco

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
299 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1610–1623, 2003

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