Complexes of Ionized Dipeptides of Glycyl-L-Glutamic Acid and Alanyl-L-Tyrosine with Nucleic Bases of the Pyrimidine Series

摘要

Abstract The quantum chemical simulation of complexes of the glycyl-L-glutamic acid anion and the - alanyl-L-tyrosine Ala-L-Tyr zwitterion with nucleic bases (uracyl and cytosine) is performed using the DFT/B97D method. The most energetically favorable configurations of the complexes are found. Changes in the peptide structure during the formation of the complexes are analyzed. It is shown that the complexes are stabilized by intermolecular hydrogen bonds. The stacking effect competing with the hydrogen bonding in the orientation of peptide ions in the complex is described. The topological analysis is carried out within which bond critical points and their parameters are studied and hydrogen bond energies are found in the complexes.