Absolute pKa calculations with continuum dielectric methods

Solvation free energies and pK a values of models for ionizable side chains of amino acids are calculated by using continuum dielectric methods; integral equation techniques are also investigated. The dependence of the solvation free energies on the parameters is explored by comparing different sets that are being used in protein and liquid simulations. To obtain the experimental solvation free energies and pK a values of the model compounds with the continuum dielectric method, an adjusted parameter set is introduced; only very small changes from the standard parameter values are required