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• W2046331206 endingPage "3229" @default.
• W2046331206 startingPage "3217" @default.
• W2046331206 abstract "Several neurodegenerative diseases such as Alzheimer’s, Parkinson’s, and Huntington’s diseases are associated with amyloid fibrils formed by different polypeptides. We probe the structure and stability of oligomers of different sizes of the fragment Aβ16–22 of the Alzheimer β-amyloid peptide using atomic-detail molecular dynamics simulations with explicit solvent. We find that only large oligomers form a stable β-sheet aggregate, the minimum nucleus size being of the order of 8–16 peptides. This effect is attributed to better hydrophobic contacts and a better shielding of backbone-backbone hydrogen bonds from the solvent in bigger assemblies. Moreover, the observed stability of β-sheet aggregates with a different number of layers can be explained on the basis of their solvent-accessible surface area. Depending on the stacking interface between the sheets, we observe straight or twisted structures, which could be linked to the experimentally observed polymorphism of amyloid fibrils. To compare our 32-mer structure to experimental data, we calculate its x-ray diffraction pattern. Good agreement is found between experimentally and theoretically determined reflections, suggesting that our model indeed closely resembles the structures found in vitro." @default.
• W2046331206 created "2016-06-24" @default.
• W2046331206 creator A5023487560 @default.
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• W2046331206 creator A5063807616 @default.
• W2046331206 creator A5066542398 @default.
• W2046331206 creator A5072057237 @default.
• W2046331206 date "2006-11-01" @default.
• W2046331206 modified "2023-09-29" @default.
• W2046331206 title "Stability and Structure of Oligomers of the Alzheimer Peptide Aβ16–22: From the Dimer to the 32-Mer" @default.
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• W2046331206 doi "https://doi.org/10.1529/biophysj.106.088542" @default.
• W2046331206 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1614475" @default.
• W2046331206 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16920832" @default.
• W2046331206 hasPublicationYear "2006" @default.
• W2046331206 type Work @default.
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