Amyloid-beta(29-42) dimer formations studied by a multicanonical-multioverlap molecular dynamics simulation

J Phys Chem B. 2008 Mar 13;112(10):2767-70. doi: 10.1021/jp712170h. Epub 2008 Feb 14.

Abstract

Amyloid-beta peptides are known to form amyloid fibrils and are considered to play an important role in Alzheimer's disease. Amyloid-beta(29-42) is a fragment of the amyloid-beta peptide and also has a tendency to form amyloid fibrils. In order to study the mechanism of amyloidogenesis of this fragment, we applied one of the generalized-ensemble algorithms, the multicanonical-multioverlap algorithm, to amyloid-beta(29-42) dimer in aqueous solution. We obtained a detailed free-energy landscape of the dimer system. From the detailed free-energy landscape, we examined monomer and dimer formations of amyloid-beta(29-42) and deduced dimerization processes, which correspond to seeding processes in the amyloidogenesis of amyloid-beta(29-42).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amyloid beta-Peptides / chemistry*
  • Computer Simulation
  • Dimerization
  • Models, Molecular
  • Peptide Fragments / chemistry*
  • Protein Structure, Quaternary

Substances

  • Amyloid beta-Peptides
  • Peptide Fragments
  • beta-amyloid peptide (29-42)