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Table 5 Energies (au) of the tetrapeptidic fragment of glucagon Asp-Tyr-Ser-Lys as calculated with ab initio calculations, using 3–21G and 6–31G*//3-21G basis sets

From: The Role of Salt Bridge Formation in Glucagon: An Experimental and Theoretical Study of Glucagon Analogs and Peptide Fragments of Glucagon

  3-21G 6-31G*//3-21G
4a (containing Asp-Lys bridge) −1713.92181 −1723.48502
4b (extended) −1713.88362 −1723.44827
4c (containing a Lys-backbone H bond) −1713.93222 −1723.47322
Energies (kcal/mol)
Solvation: Relative: ΔE (3-21G) ΔE(3-21G) + Solvation energy ΔE(6-31G*//3-21G)
4a −60.48 6.53 −53.95 0.0
4b −29.97 30.49 .52 23.06
4c −44.10 0.0 −44.10 7.41