D lv

factor in its total thermochemistry, often contrib-uting to free energy differences by an amount comparable to that due to interactions between the biomolecules themselves. Therefore it is equally application is limited by the availability of the necessary parameters such as atomic radii [1]. A more accurate approach that has been applied to calculating solvation free energies is the use of either molecular dynamics (MD) or Monte Carlo (MC) simulations, for which the solute is sur-One major obstacle to the computational study of solvated chemical systems has been the difficulty associated with calculating free energies of solva-tion. This is especially true for studies of larg