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New approach to free energy of solvation applying continuum models to molecular dynamics simulation

✍ Scribed by Paulo F. B. Gonçalves; Hubert Stassen

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
244 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A new approach to the calculation of the free energy of solvation from trajectories obtained by molecular dynamics simulation is presented. The free energy of solvation is computed as the sum of three contributions originated at the cavitation of the solute by the solvent, the solute‐solvent nonpolar (repulsion and dispersion) interactions, and the electrostatic solvation of the solute. The electrostatic term is calculated based on ideas developed for the broadly used continuum models, the cavitational contribution from the excluded volume by the Claverie‐Pierotti model, and the Van der Waals term directly from the molecular dynamics simulation. The proposed model is tested for diluted aqueous solutions of simple molecules containing a variety of chemically important functions: methanol, methylamine, water, methanethiol, and dichloromethane. These solutions were treated by molecular dynamics simulations using SPC/E water and the OPLS force field for the organic molecules. Obtained free energies of solvation are in very good agreement with experimental data. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 706–714, 2002

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