Document Detail


Study of the Alzheimer's Aβ40 peptide in SDS micelles using molecular dynamics simulations.
MedLine Citation:
PMID:  21183271     Owner:  NLM     Status:  In-Process    
Abstract/OtherAbstract:
The interaction of the Alzheimer's amyloid beta peptide, Aβ40, with sodium dodecyl sulfate (SDS) micelles, together with the self-assembly of SDS molecules around the peptide from an initial random distribution were studied using atomistic and coarse-grained (CG) molecular dynamics simulations. In atomistic simulations, the peptide structure in the micelle was characterized by two helical regions connected through a short hinge. The initial structure of the system was shown to affect the simulation results. The atomistic self-assembly of SDS molecules resulted in a 38-molecule micelle around the peptide, along with some globules and individual molecules. Coarse-grained simulation results, however, did not show such a difference, and at the end of all CG simulations, a complete 60-molecule micelle was obtained, with the peptide located at the interface of the micelle with water. The obtained CG radial density profiles and SDS micelle size and shape properties were identical for all CG simulations.
Authors:
Seifollah Jalili; Mojdeh Akhavan
Publication Detail:
Type:  Journal Article     Date:  2010-12-03
Journal Detail:
Title:  Biophysical chemistry     Volume:  153     ISSN:  1873-4200     ISO Abbreviation:  Biophys. Chem.     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2011-01-07     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0403171     Medline TA:  Biophys Chem     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  179-86     Citation Subset:  IM    
Copyright Information:
© 2010 Elsevier B.V. All rights reserved.
Affiliation:
Department of Chemistry, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran. sjalili@kntu.ac.ir
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