Molecular modeling studies have been performed on analogs of model peptides, including the alanine dipeptide analog (Ac-Ala-NMe), where the peptide bonds have been replaced by trifluoroethylamine units.  A variety of computational methods have been employed including molecular mechanics force fields, density functional theory, and correlated ab initio methods.   In addition, the effects of aqueous solvation have been included via a continuum solvent model. Comparisons between the native peptides and the mimics in terms of structure, conformational energies, and important intramolecular interactions will be presented.

Molecular modeling studies of trifluoroethylamine peptide mimics

243rd National Meeting (2012)

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