Decomposition of the solvation free energies of deoxyrilbonuceoside triphosphates using the free energy perturbation method

Free energy perturbation (FEP) calculations using the Amber 95 force field and the TIP3P water model were conducted to evaluate the solvation free energy of deoxyribonucleoside triphosphates in aqueous solution. Structural origins of the relative solvation free energies of deoxyrilbonuclcoside-phosphates are examined by calculating the contribution of the interaction of the base moiety with its surrounding.