Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods

Tamás Beke, András Czajlik, Imre G. Csizmadia, András Perczel

Research output: Contribution to journalArticle

5 Citations (Scopus)


Nanofibers, nanofilms and nanotubes constructed of one to four strands of oligo-α- and oligo-β-peptides were obtained by using carefully selected building units. Lego-type approaches based on thermoneutral isodesmic reactions can be used to reconstruct the total energies of both linear and tubular periodic nanostructures with acceptable accuracy. Total energies of several different nanostructures were accurately determined with errors typically falling in the subchemical range. Thus, attention will be focused on the description of suitable isodesmic reactions that have enabled the determination of the total energy of polypeptides and therefore offer a very fast, efficient and accurate method to obtain energetic information on large and even very large nanosystems.

Original languageEnglish
Pages (from-to)S26-S39
JournalPhysical Biology
Issue number1
Publication statusPublished - Mar 1 2006


ASJC Scopus subject areas

  • Biophysics
  • Structural Biology
  • Molecular Biology
  • Cell Biology

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