Free energies of solvation for peptides and polypeptides using SCRF methods

The effects of the aqueous solvent in the conformational preferences of peptides and homopeptides have been investigated using two different and widely used self-consistent reaction-field models. The free energies of solvation were predicted using the polarizable continuum model developed by Tomasi and co-workers and adapted to semi-empirical hamiltonians by Orozco and Luque, and the solvation model developed by Cramer and Truhlar. The set of compounds investigated is constituted by five dipeptides with different chemical nature and structural properties as well as by two homopeptides in which the size of the polypeptidic chain was varied. Results provided by the different methods are compared and discussed. (C) 1998 Elsevier Science B.V. All rights reserved.