Prediction of folding preference of 10 kDa silk-like proteins using a Lego approach and ab initio calculations

Gábor Pohl, Tamás Beke, János Borbély, András Perczel

Research output: Contribution to journalArticle

6 Citations (Scopus)


Because of their great flexibility and strength resistance, both spider silks and silkworm silks are of increasing scientific and commercial interest. Despite numerous spectroscopic and theoretical studies, several structural properties at the atomic level have yet to be identified. The present theoretical investigation focuses on these issues by studying three silk-like model peptides: (AG)64, [(AG)4EG]16, and [(AG)4PEG]16, using a Lego-type approach to construct these polypeptides. On the basis of these examples it is shown that thermoneutral isodesmic reactions and ab initio calculations provide a capable method to investigate structural properties of repetitive polypeptides. The most probable overall fold schema of these molecules with respect to the type of embedded hairpin structures were determined at the ab initio level of theory (RHF/6-311++G(d,p)//RHF/3-21G). Further on, analysis is carried out on the possible hairpin and turn regions and on their effect on the global fold. In the case of the (AG)64 model peptide, the optimal β-sheet/turn ratio was also determined, which provided good support for experimental observations. In addition, lateral shearing of a hairpin "folding unit" was investigated at the quantum chemical level to explain the mechanical properties of spider silk. The unique mechanical characteristics of silk bio-compounds are now investigated at the atomic level.

Original languageEnglish
Pages (from-to)14548-14559
Number of pages12
JournalJournal of the American Chemical Society
Issue number45
Publication statusPublished - Nov 15 2006

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Fingerprint Dive into the research topics of 'Prediction of folding preference of 10 kDa silk-like proteins using a Lego approach and ab initio calculations'. Together they form a unique fingerprint.

  • Cite this