Abstract
Abstract The free energy of solvation in H 2 O and CHCl 3 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.
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