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Anders Irbäck. Photo.

Anders Irbäck

Professor

Anders Irbäck. Photo.

Monte Carlo studies of protein aggregation

Author

  • Sigurdur Jonsson
  • Iskra Staneva
  • Sandipan Mohanty
  • Anders Irbäck

Summary, in English

The disease-linked amyloid beta (A beta) and alpha-synuclein (alpha S) proteins are both fibril-forming and natively unfolded in free monomeric form. Here, we discuss two recent studies, where we used extensive implicit solvent all-atom Monte Carlo (MC) simulations to elucidate the conformational ensembles sampled by these proteins. For alpha S, we somewhat unexpectedly observed two distinct phases, separated by a clear free-energy barrier. The presence of the barrier makes alpha S, with 140 residues, a challenge to simulate. By using a two-step simulation procedure based on flat-histogram techniques, it was possible to alleviate this problem. The barrier may in part explain why fibril formation is much slower for alpha S than it is for A beta.

Department/s

  • Computational Biology and Biological Physics
  • Theoretical Particle Physics

Publishing year

2012

Language

English

Pages

49-54

Publication/Series

Physics Procedia

Volume

34

Document type

Conference paper

Publisher

Elsevier

Topic

  • Subatomic Physics
  • Biophysics

Keywords

  • protein misfolding
  • protein aggregation
  • amyloid

Conference name

25th Workshop on Computer Simulation Studies in Condensed Matter Physics

Conference date

2012-02-20 - 2012-02-24

Status

Published

ISBN/ISSN/Other

  • ISSN: 1875-3892