The quantum-chemical description of properties of amino acids

Author: Jumber Kereselidze
Keywords: amino acid, peptide bonds, quantum-chemical calculations
Annotation:

By means of the modern quantum-chemical method of the density function theory (DFT) the energetical and electronic characteristics 14 acyclic amino acids were calculated. Is shown, that as a result of induction influence of R- group is increased the dipole moment of hydroxyl group is increased, that causes increase of acidity of the molecule, what specifies reduction of size ðÊ. By means of the activation energy and bond orders the qualitative estimation of probability of formation of the peptide bonds is possible.