Theoretical analysis of conformations of Ac‐Gly‐L‐Ala‐Gly‐NHMe with intramolecular hydrogen bonds

Abstract The hydrogen‐bonded structures of Ac‐Gly‐ L ‐Ala‐Gly‐NHMe have been studied by theoretical conformational analysis. The geometric parameters and energies of stable forms with various combinations of 3 → 1 and 4 → 1 type hydrogen bonds have been calculated. The stable conformations found can be used as canonical forms in the investigation of linear and cyclic peptide compounds with intramolecular hydrogen bonds.