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- W2005286629 endingPage "324" @default.
- W2005286629 startingPage "315" @default.
- W2005286629 abstract "The aggregation of amyloid beta (Aβ) peptides plays an important role in the development of Alzheimer's disease. Despite extensive effort, it has been difficult to characterize the secondary and tertiary structure of the Aβ monomer, the starting point for aggregation, due to its hydrophobicity and high aggregation propensity. Here, we employ extensive molecular dynamics simulations with atomistic protein and water models to determine structural ensembles for Aβ42, Aβ40, and Aβ42-E22K (the Italian mutant) monomers in solution. Sampling of a total of >700 microseconds in all-atom detail with explicit solvent enables us to observe the effects of peptide length and a pathogenic mutation on the disordered Aβ monomer structural ensemble. Aβ42 and Aβ40 have crudely similar characteristics but reducing the peptide length from 42 to 40 residues reduces β-hairpin formation near the C-terminus. The pathogenic Italian E22K mutation induces helix formation in the region of residues 20–24. This structural alteration may increase helix-helix interactions between monomers, resulting in altered mechanism and kinetics of Aβ oligomerization." @default.
- W2005286629 created "2016-06-24" @default.
- W2005286629 creator A5029297375 @default.
- W2005286629 creator A5032418986 @default.
- W2005286629 creator A5032907309 @default.
- W2005286629 creator A5086503378 @default.
- W2005286629 date "2012-01-01" @default.
- W2005286629 modified "2023-09-25" @default.
- W2005286629 title "Investigating How Peptide Length and a Pathogenic Mutation Modify the Structural Ensemble of Amyloid Beta Monomer" @default.
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