Study of nonplanarity of peptide bond using theoretical calculations

The conformational dependence of nonplanarity of the peptide bond of formylglycinamide has been studied using ab initio and density functional theory methods. Hartree–Fock self-consistent field theory (HF), Møller–Plesset perturbation theory (MP2) of ab initio and B3LYP level of theory of dft method have been used employing 6-31++G** basis set. The MP2 method predicts better results than HF and B3LYP levels of theory for conformational stability dependence of nonplanarity. Systematic dependence of planarity deviation has been observed in MP2 theory. The chemical hardness values successfully predict the conformational region, but fail to obey maximum hardness principle. It is concluded that the most reliable dft method could not successfully predict the planarity of peptide bond in comparison with electron correlated method of ab initio method.