GENERALIZED LINEAR-RESPONSE APPROXIMATION IN DISCRETE METHODS

A generalization of the linear response approximation for the represen tation of solvent effects is presented. This method allows a simple, f ast procedure for calculating the electrostatic component of the free energy of solvation. This strategy has the advantage that polarization contributions are implicitly incorporated in the evaluation of the el ectrostatic free energy of solvation. The procedure, which is designed to be used in conjunction with classical discrete methods (Monte Carl o or molecular dynamics), is a promising alternative to more expensive techniques based on statistical mechanical algorithms, like free ener gy perturbation or thermodynamic integration.