A coarse-grained model for peptide aggregation on a membrane surface

J Phys Chem B. 2014 Jul 17;118(28):8420-32. doi: 10.1021/jp502871m. Epub 2014 May 14.

Abstract

The aggregation of peptides on a lipid bilayer is studied using coarse-grained molecular dynamics in implicit solvent. Peptides bind to and self-assemble on the membrane surface into β-rich fibrillar aggregates, even under conditions where only disordered oligomers form in bulk solution. Relative to a solid surface, the membrane surface facilitates peptide mobility and a more complex network of morphology transitions as aggregation proceeds. Additionally, final aggregate structures realized on the membrane surface are distinct from those observed on a comparable solid surface. The aggregated fibrils alter the local structure and material properties of the lipid bilayer in their immediate vicinity but have only a modest effect on the overall bending rigidity of the bilayer.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Lipid Bilayers / chemistry*
  • Models, Theoretical*
  • Peptides / chemistry*

Substances

  • Lipid Bilayers
  • Peptides