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Mutations remodel interaction networks in mixed Aβ(14–23) oligomers: a molecular dynamics study
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DOI：10.1016/j.comptc.2026.115852.png)
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Abstract
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• Mixed Aβ(14–23) hexamers remain assembled with distinct interaction architectures. • E22A/D23A preserves WT-centered network with dominant WT–WT hydrogen bonds. • F20P shifts toward heterotypic WT–mutant stabilization at the expense of WT–WT. • Conformational ensembles diverge: broader in S1, more populated basins in S2. • Preliminary results from 200 ns MD provide a mechanistic framework for mutation effects.
Keywords:
Aβ(14–23) oligomers
molecular dynamics
mutation effects
interaction networks
hydrogen bonds
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