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Nucleation process of a fibril precursor in the C-terminal segment of amyloid-beta

Baftizadeh, F
•
Pietrucci, F
•
Biarnés, X
•
Laio, Alessandro
2013
  • journal article

Periodico
PHYSICAL REVIEW LETTERS
Abstract
By extended atomistic simulations in explicit solvent and bias-exchange metadynamics, we study the aggregation process of 18 chains of the C-terminal segment of amyloid-β, an intrinsically disordered protein involved in Alzheimer's disease and prone to form fibrils. Starting from a disordered aggregate, we are able to observe the formation of an ordered nucleus rich in beta sheets. The rate limiting step in the nucleation pathway involves crossing a barrier of approximately 40 kcal/mol and is associated with the formation of a very specific interdigitation of the side chains belonging to different sheets. This structural pattern is different from the one observed experimentally in a microcrystal of the same system, indicating that the structure of a "nascent" fibril may differ from the one of an "extended" fibril. © 2013 American Physical Society.
DOI
10.1103/PhysRevLett.110.168103
WOS
WOS:000317813800003
Archivio
http://hdl.handle.net/20.500.11767/14182
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84876244828
https://www.ncbi.nlm.nih.gov/pubmed/23679641
Diritti
closed access
Soggetti
  • Aggregation proce

  • Alzheimer's disease

  • Atomistic simulation

  • C-terminal segment

  • Intrinsically disorde...

  • Nucleation proce

  • Rate-limiting step

  • Structural pattern

  • Settore FIS/03 - Fisi...

Scopus© citazioni
43
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
47
Data di acquisizione
Mar 17, 2024
Visualizzazioni
5
Data di acquisizione
Apr 19, 2024
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