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

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.