Investigating the mechanism of peptide aggregation: insights from mixed monte carlo-molecular dynamics simulations.

ABSTRACT: The early stages of peptide aggregation are currently not accessible by experimental techniques at atomic resolution. In this article, we address this problem through the application of a mixed simulation scheme in which a preliminary coarse-grained Monte Carlo analysis of the free-energy landscape is used to identify representative conformations of the aggregates and subsequent all-atom molecular dynamics simulations are used to analyze in detail possible pathways for the stabilization of oligomers. This protocol was applied to systems consisting of multiple copies of the model peptide GNNQQNY, whose detailed structures in the aggregated state have been recently solved in another study. The analysis of the various trajectories provides dynamical and structural insight into the details of

SUBMITTER: Meli M 

PROVIDER: S-EPMC2480662 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature