Reactivity of Ala-Gly dipeptide with Β-turn secondary structure

Craig P. Yu, Klára Z. Gerlei, Anita Rágyanszki, Svend J.Knak Jensen, B. Viskolcz, I. Csizmadia

Research output: Contribution to journalArticle

1 Citation (Scopus)


The conformational space of β-turns of Ala-Gly dipeptide is analyzed theoretically using quantum mechanical methods. A number of potential minima are obtained and characterized. The potential energy surface suggests that β-turn conformers are susceptible to rapid radical formation, which leads to potential L and D epimerization. The calculated thermodynamics show that the radical mediated epimerization is possible and that the estimated barrier height for hydrogen abstraction on the Cα is the lowest for the Gly residue.

Original languageEnglish
Pages (from-to)402-406
Number of pages5
JournalChemical Physics Letters
Publication statusPublished - Jan 16 2018


  • Beta-turns
  • Peptides
  • Reactive oxygen species
  • Thermodynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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