|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. September 2003, Volume 2, Number 9, 564-577 |
Exploring the Folding Pathways of Proteins through Energy Landscape
Sampling: Application to Alzheimer's β-Amyloid Peptide
Sebastien Santini, Guanghong Wei, Normand Mousseau, and Philippe Derreumaux
Internet Electron. J. Mol. Des. 2003, 2, 564-577
|
Abstract:
The determination of the folding mechanisms of proteins is
critical to understand the topological change that can
propagate Alzheimer's and prion diseases. The associated
folding time scale generally precludes the use of molecular
dynamics simulations. Here we present the details of the
activation-relaxation simulations using the generic OPEP
energy model. We illustrate the strengths of our approach by
studying the folding of a dimer of the Alzheimer's β-amyloid
peptide.
|