SOLVENT EFFECTS ON THE CONFORMATIONAL BEHAVIOR OF MODEL PEPTIDES - A COMPARISON BETWEEN DIFFERENT CONTINUUM MODELS

Solvent effects on the conformational behavior of the simplest analogu e of glycine in a peptide have been investigated by a hybrid Hartree-F ock density functional approach, coupled to latest generation continuu m models. The results obtained for the isolated molecule compare favor ably with the most sophisticated post-Hartree-Fock approaches. The eff ect of solvation is to flatten out the gas phase surface, reducing the gap between hydrogen-bonded and helical structures. Comparable trends are obtained by two different continuum models employing realistic sh apes of the cavity made in the solvent.