CALCULATIONS OF SOLVATION FREE-ENERGIES IN CHEMISTRY AND BIOLOGY

Different approaches for the calculation of solvation free energies are considered. The performance of classical solvation models is discussed comparing macroscopic models, simplified microscopic models, and all-atom microscopic models. The incorporation of these different classical models in quantum mechanical solute Hamiltonians is considered, discussing both in the molecular orbital and Valence-bond approaches. New pseudopotential and density functional approaches that represent the solvent on a more quantum mechanical level are also discussed. An effective way of performing free energy perturbation calculations with quantum mechanical solvation models is outlined. Finally, the implementation of different solvation models in macromolecular simulations is reviewed.