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000902423 245__ $$aAmyloid-β peptide dimers undergo a random coil to β-sheet transition in the aqueous phase but not at the neuronal membrane
000902423 260__ $$aWashington, DC$$bNational Acad. of Sciences$$c2021
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000902423 520__ $$aMounting evidence suggests that the neuronal cell membrane is the main site of oligomer-mediated neuronal toxicity of amyloid-β peptides in Alzheimer’s disease. To gain a detailed understanding of the mutual interference of amyloid-β oligomers and the neuronal membrane, we carried out microseconds of all-atom molecular dynamics (MD) simulations on the dimerization of amyloid-β (Aβ)42 in the aqueous phase and in the presence of a lipid bilayer mimicking the in vivo composition of neuronal membranes. The dimerization in solution is characterized by a random coil to β-sheet transition that seems on pathway to amyloid aggregation, while the interactions with the neuronal membrane decrease the order of the Aβ42 dimer by attenuating its propensity to form a β-sheet structure. The main lipid interaction partners of Aβ42 are the surface-exposed sugar groups of the gangliosides GM1. As the neurotoxic activity of amyloid oligomers increases with oligomer order, these results suggest that GM1 is neuroprotective against Aβ-mediated toxicity.
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000902423 7001_ $$0P:(DE-Juel1)180535$$aKhaled, Mohammed$$b1$$ufzj
000902423 7001_ $$0P:(DE-HGF)0$$aOwen, Michael C.$$b2
000902423 7001_ $$00000-0003-2415-8403$$aSayyed-Ahmad, Abdallah$$b3
000902423 7001_ $$0P:(DE-Juel1)132024$$aStrodel, Birgit$$b4$$eCorresponding author
000902423 773__ $$0PERI:(DE-600)1461794-8$$a10.1073/pnas.2106210118$$gVol. 118, no. 39, p. e2106210118 -$$n39$$pe2106210118 -$$tProceedings of the National Academy of Sciences of the United States of America$$v118$$x0027-8424$$y2021
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