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Pregled bibliografske jedinice broj: 458891

Quantum mechanical study of secondary structure formation in protected dipeptides


Šarić, Anđela; Hrenar, Tomica; Mališ, Momir; Došlić, Nađa
Quantum mechanical study of secondary structure formation in protected dipeptides // PCCP. Physical chemistry chemical physics, 12 (2010), 18; 4678-4685 doi:10.1039/b923041f (međunarodna recenzija, članak, znanstveni)


Naslov
Quantum mechanical study of secondary structure formation in protected dipeptides

Autori
Šarić, Anđela ; Hrenar, Tomica ; Mališ, Momir ; Došlić, Nađa

Izvornik
PCCP. Physical chemistry chemical physics (1463-9076) 12 (2010), 18; 4678-4685

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

Ključne riječi
Secondary structure ; protected dipeptides

Sažetak
An extensive computational study of the conformational preferences of three capped dipeptides: Ac-Xxx-Phe-NH2, Xxx = Gly, Ala, Val is reported. On the basis of local second-order Møller–Plesset perturbation theory (LMP2) and DFT computations we were able to identify the experimentally observed conformers as L–L(g-) and -turn I(g+) in Ac-Gly-Phe-NH2, and Ac-Ala-Phe-NH2, and as the closely related L(g+)–L(g-) and -turn I(a, g+) in Ac-Val-Phe-NH2. In contrast to the experimental observation that peptides with bulky side chain have a propensity for -turns, we show that in Ac-Val-Phe-NH2 the minimum energy structure corresponds to the experimentally non detected -strand.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0352851-2921 - Kontrola atomske i molekulske dinamike oblikovanim elektromagnetskim poljima (Nađa Došlić, )
119-1191342-2959 - Spektroskopska analiza nezasićenih sustava i spojeva metala (Snežana Miljanić, )

Ustanove
Filozofski fakultet, Rijeka,
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb,
Hrvatski povijesni institut u Beču, ured u Zagrebu

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
  • MEDLINE


Uključenost u ostale bibliografske baze podataka:


  • ABI/INFORM


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