Supramolecular interactions between peptides and a glycouril‐based molecular clip: a computational study (979.4)

Abstract

Selective recognition of amino acid residues in peptides by synthetic receptors has garnered much interest since an understanding of such processes may illuminate fundamental properties of biomolecular dynamics and assist in the rational design of therapeutic agents, sensors, and separation techniques. We have undertaken a computational study of a glycouril‐based molecular clip with the model peptides Ace‐Phe‐Nme and Ace‐Lys‐Nme with an eye towards understanding the relative binding strengths of resulting complexes, the particular intermolecular forces driving association, and the conformational changes induced in the peptide. Methods used include molecular dynamics, quantum mechanics at the density functional level of theory, and mixed quantum/molecular mechanics with explicit and implicit solvation models.