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| Home > Publications database > The energy landscape of Aβ 42 : a funnel to disorder for the monomer becomes a folding funnel for self-assembly > print |
| 001 | 1033638 | ||
| 005 | 20250203133222.0 | ||
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| 100 | 1 | _ | |a Schäffler, Moritz |0 P:(DE-Juel1)189064 |b 0 |u fzj |
| 245 | _ | _ | |a The energy landscape of Aβ 42 : a funnel to disorder for the monomer becomes a folding funnel for self-assembly |
| 260 | _ | _ | |a Cambridge |c 2024 |b Soc. |
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| 520 | _ | _ | |a The aggregation of amyloid-β (Aβ) peptides, particularly Aβ1–42, plays a key role in Alzheimer's disease pathogenesis. In this study, we investigate how dimerisation transforms the free energy surface (FES) of the Aβ1–42 monomer when it interacts with another Aβ1–42 peptide. We find that the monomer FES is a structurally inverted funnel with a disordered state at the global minimum. However, in the presence of a second Aβ1–42 peptide, the landscape becomes a folding funnel, leading to a β-hairpin state. Using first passage time analysis, we analyse the pathway for the transition from disordered to the β-hairpin state, which highlights the initial formation of a D23–K28 salt bridge as the driving force, together with hydrophobic contacts. |
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| 700 | 1 | _ | |a Wales, David J. |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Strodel, Birgit |0 P:(DE-Juel1)132024 |b 2 |e Corresponding author |
| 773 | _ | _ | |a 10.1039/D4CC02856B |g Vol. 60, no. 92, p. 13574 - 13577 |0 PERI:(DE-600)1472881-3 |n 92 |p 13574 - 13577 |t Chemical communications |v 60 |y 2024 |x 0022-4936 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/1033638/files/The%20energy%20landscape%20of%20A%CE%B242_a%20funnel%20to%20disorder%20for%20the%20monomer%20becomes%20a%20folding%20funnel%20for%20self-assembly.pdf |y OpenAccess |
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