Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond

Jumber Kereselidze^1*, Marine Kvaraia², George Mikuchadze¹

¹I. Javakhishvili Tbilisi State University, Tbilisi, Georgia.
²Sukhumi State University, Tbilisi, Georgia.

DOI: 10.4236/cmb.2014.42004                

Abstract

The description of influence of the R-groups on formation of the peptide bond by quantum-chemical method of density functional theory (DFT) is carried out. The criterion of probability of formation of the peptide bond has been constructed. In particular it is shown that the propensity to formation of the peptide bond is increased as a result of 1) decrease of the CO and NH bond orders (P_CO and P_NH) and of activation energy (ΔE^#), 2) increase of OH and CN bond orders (P_OH and P_CN), 3) exothermic property of this reaction (ΔE < 0).

Keywords

Amino Acids Sequence, Peptide Bond, DFT Calculations

Conflicts of Interest

The authors declare no conflicts of interest.

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