TITLE:
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond
AUTHORS:
Jumber Kereselidze, Marine Kvaraia, George Mikuchadze
KEYWORDS:
Amino Acids Sequence, Peptide Bond, DFT Calculations
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.4 No.2,
September
17,
2014
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 (PCO and PNH) and of activation energy (ΔE#), 2) increase of OH and CN bond orders (POH and PCN), 3) exothermic property of this reaction (ΔE