Skip to main content
Article thumbnail
Location of Repository

Simple off-lattice model to study the folding and aggregation of peptides

By N. Combe and D. Frenkel


We present a numerical study of a new protein model. This off-lattice model takes into\ud account both the hydrogen bonds and the amino-acid interactions. It reproduces the folding of\ud a small protein (peptide): morphological analysis of the conformations at low temperature\ud shows two well-known substructures α-helix and β-sheet depending on the chosen sequence.\ud The folding pathway in the scope of this model is studied through a free-energy analysis.\ud We then study the aggregation of proteins. Proteins in the aggregate are mainly bound via\ud hydrogen bonds. Performing a free-energy analysis we show that the addition of a peptide to\ud such an aggregate is not favourable. We qualitatively reproduce the abnormal aggregation of\ud proteins in prion diseases

Topics: Scheikunde, Peptides folding, Aggregation, Molecular dynamics simulation
Year: 2007
OAI identifier:
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • (external link)
  • Suggested articles

    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.