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@ARTICLE{Schffler:1033638,
      author       = {Schäffler, Moritz and Wales, David J. and Strodel, Birgit},
      title        = {{T}he energy landscape of {A}β 42 : a funnel to disorder
                      for the monomer becomes a folding funnel for self-assembly},
      journal      = {Chemical communications},
      volume       = {60},
      number       = {92},
      issn         = {0022-4936},
      address      = {Cambridge},
      publisher    = {Soc.},
      reportid     = {FZJ-2024-06510},
      pages        = {13574 - 13577},
      year         = {2024},
      abstract     = {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.},
      cin          = {IBI-7},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5244 - Information Processing in Neuronal Networks
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {39479923},
      UT           = {WOS:001345083500001},
      doi          = {10.1039/D4CC02856B},
      url          = {https://juser.fz-juelich.de/record/1033638},
}