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Pure Appl. Chem. 76(1), 231-240, 2004

Pure and Applied Chemistry

Vol. 76, Issue 1

Calculation of the free energy of solvation from molecular dynamics simulations

P. F. B. Gon�alves and H. Stassen

Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio
Grande do Sul, 91540-000 Porto Alegre-RS, Brazil

Abstract:

Molecular dynamics simulation has been employed in the computation of the free energy of solvation for a large number of solute molecules with different chemical functionalities in the solvents water, acetonitril, dimethyl sulfoxide, tetrahydrofuran, and carbon disulfide. The free solvation energy has been separated into three contributions: the work necessary to create a cavity around the solute in the solvent, the electrostatic contribution, and the free energy containing the short-range interactions between solute and solvent molecules. The cavitational contribution was computed from the Claverie-Pierotti model applied to excluded volumes obtained from nearest-neighbor solute-solvent configurations treating the solvent molecules as spherical. The electrostatic term was calculated from a dielectric continuum approach with explicitly incorporating the solvent's partial charges. The short-range contribution to the free solvation energy was obtained from the force field employed in the simulations. For solutions with available experimental data for the free energy of solvation, we found a satisfactory agreement of the computed free solvation energies and the experimental data set.

*Lecture presented at the European Molecular Liquids Group (EMLG) Annual Meeting on the Physical Chemistry of Liquids: Novel Approaches to the Structure, Dynamics of Liquids: Experiments, Theories, and Simulation,Rhodes, Greece, 7-15 September 2002. Other presentations are published in this issue, pp. 1-261.


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