| Study of the Alzheimer's Aβ40 peptide in SDS micelles using molecular dynamics simulations. | |
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MedLine Citation:
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PMID: 21183271 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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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. |
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Authors:
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Seifollah Jalili; Mojdeh Akhavan |
Publication Detail:
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Type: Journal Article Date: 2010-12-03 |
Journal Detail:
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Title: Biophysical chemistry Volume: 153 ISSN: 1873-4200 ISO Abbreviation: Biophys. Chem. Publication Date: 2011 Jan |
Date Detail:
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Created Date: 2011-01-07 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0403171 Medline TA: Biophys Chem Country: Netherlands |
Other Details:
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Languages: eng Pagination: 179-86 Citation Subset: IM |
Copyright Information:
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© 2010 Elsevier B.V. All rights reserved. |
Affiliation:
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Department of Chemistry, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran. sjalili@kntu.ac.ir |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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