APPLICATION OF COMBINED APPROACH FOR SPECTROSCOPIC AND STRUCTURAL ELUCIDATION OF SMALL PEPTIDES
Atanas G. Chapkanov
Strony: 732-740
Opublikowano: 2 Jun 2014
Wyświetlenia: 3,478
Pobrania: 1,023
Streszczenie: The linear-polarized spectroscopy (IR- or Raman) of oriented colloids in nematic host coupled with advanced theoretical calculations are applied as a part of modern “combined approach“ for spectral and structural elucidation of small dipeptides. L-phenylalanyl-L-tyrosine (H-Phe-Tyr-OH) and the hydrochloride of L-alanyl-Lphenylalanine stabilized as monohydrate (H-Ala-Phe-OH.HCl.2H2O) are studied. The obtained information, especially for the characteristic IR-bands of amide C=O-NH fragments and out-of-plane vibrations of the aromatic residues provids a structural information about the configuration of amide O=C-NH group/s and corresponding amide planes in the peptide molecules, which are characterized with a large number of vibrations. In the aromatic peptides with more neighboring disposed amino acid, the typical π-repulsion leads to a limitations of the RHF or B3LYP methods. A good agrrement between theory and experimental geometry parameters is obtained, when the calculations are performed at RI-MP2 level of theoretical approximation and high basis set.
Słowa kluczowe: small peptides, linear-polarized spectroscopy, theoretical calculations
Cytowanie artykułu: Atanas G. Chapkanov. APPLICATION OF COMBINED APPROACH FOR SPECTROSCOPIC AND STRUCTURAL ELUCIDATION OF SMALL PEPTIDES. Journal of International Scientific Publications: Materials, Methods & Technologies 8, 732-740 (2014). https://www.scientific-publications.net/en/article/1000226/
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