Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases

Modesto Orozco, Carles Colominas, Francisco J. Luque

Research output: Indexed journal article Articlepeer-review

39 Citations (Scopus)

Abstract

The free energy of solvation in H2O and CHCl3 of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.

Original languageEnglish
Pages (from-to)19-29
Number of pages11
JournalChemical Physics
Volume209
Issue number1
DOIs
Publication statusPublished - 1 Sept 1996
Externally publishedYes

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