THEORETICAL DETERMINATION OF THE SOLVATION FREE-ENERGY IN WATER AND CHLOROFORM OF THE NUCLEIC-ACID BASES

The free energy of solvation in H2O and CHCl3 of the N-methyl derivati ves of the five nucleic acid bases has been determined from self-consi stent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chlor oform partition coefficients (log P) were determined from the solvatio n free energies in the two solvents. Comparison of the results with ex perimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.