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- W2034408997 endingPage "e1002051" @default.
- W2034408997 startingPage "e1002051" @default.
- W2034408997 abstract "The self-organization of peptides into amyloidogenic oligomers is one of the key events for a wide range of molecular and degenerative diseases. Atomic-resolution characterization of the mechanisms responsible for the aggregation process and the resulting structures is thus a necessary step to improve our understanding of the determinants of these pathologies. To address this issue, we combine the accelerated sampling properties of replica exchange molecular dynamics simulations based on the OPEP coarse-grained potential with the atomic resolution description of interactions provided by all-atom MD simulations, and investigate the oligomerization process of the GNNQQNY for three system sizes: 3-mers, 12-mers and 20-mers. Results for our integrated simulations show a rich variety of structural arrangements for aggregates of all sizes. Elongated fibril-like structures can form transiently in the 20-mer case, but they are not stable and easily interconvert in more globular and disordered forms. Our extensive characterization of the intermediate structures and their physico-chemical determinants points to a high degree of polymorphism for the GNNQQNY sequence that can be reflected at the macroscopic scale. Detailed mechanisms and structures that underlie amyloid aggregation are also provided." @default.
- W2034408997 created "2016-06-24" @default.
- W2034408997 creator A5022137374 @default.
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- W2034408997 creator A5046491394 @default.
- W2034408997 creator A5049104796 @default.
- W2034408997 creator A5090416900 @default.
- W2034408997 date "2011-05-19" @default.
- W2034408997 modified "2023-09-30" @default.
- W2034408997 title "A Multiscale Approach to Characterize the Early Aggregation Steps of the Amyloid-Forming Peptide GNNQQNY from the Yeast Prion Sup-35" @default.
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- W2034408997 doi "https://doi.org/10.1371/journal.pcbi.1002051" @default.
- W2034408997 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3098217" @default.