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Pregled bibliografske jedinice broj: 575880

Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue


Brkljača, Zlatko; Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M.
Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue // Journal of chemical theory and computation, 8 (2012), 5; 1694-1705 doi:10.1021/ct200868y (međunarodna recenzija, članak, znanstveni)


Naslov
Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue

Autori
Brkljača, Zlatko ; Čondić-Jurkić, Karmen ; Smith, Ana-Sunčana ; Smith, David M.

Izvornik
Journal of chemical theory and computation (1549-9618) 8 (2012), 5; 1694-1705

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
CD spectra; TD-DFT; peptides

Sažetak
We have investigated the conformational phase spaces of both Met-enkephalin and Ada-enkephalin in 2, 2, 2-trifluoroethanol in order to connect them to their respective CD spectra. To this end, we have characterized the conformational preferences of the zwitterionic and neutral forms of Met-enkephalin and of both the <i>R</i>- and the <i>S</i>-epimers of Ada-enkephalin, as obtained by classical molecular dynamics. The CD spectrum for each peptide was subsequently obtained with a procedure of successive averaging, which accounts for the behavior of the solvent, the sidechains, and the backbone variations of the peptides. To make an appropriate comparison with experiment, we have produced composite spectra that account for the appropriate contributions of the zwitterionic and neutral forms of the peptides as well as the expected epimeric ratio. Such a procedure results in theoretically obtained CD spectra that show significant promise in terms of reproducing their experimentally measured counterparts.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija



POVEZANOST RADA


Projekt / tema
098-0982933-2937 - Računalno proučavanje strukture i funkcije proteina (David Matthew Smith, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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