Quantum-mechanical calculations and spectroscopic characteristics of magnesium glutamate-glycine and magnesium glutamate-arginine

Theoretical calculations of magnesium glutamate-glycine ([Mg(glu-gly)]) and magnesium glutamate-arginine ([Mg(glu-arg)]) structures and their spectroscopic characteristics have been performed in the gas phase with the GAUSSIAN 98 Software package using density functional theory (DFT) at the B3PW91 level. The 6-31 + G* basis set was selected due to their reasonable quality and size. NMR and IR measurements were carried out and obtained experimental H-1 and C-13 chemical shifts and IR spectra are compared with calculated spectral parameters. (c) 2006 Elsevier B.V. All rights reserved.