%0 Journal Article
%A Liao, Qinghua
%A Owen, Michael C.
%A Bali, Sofia
%A Barz, Bogdan
%A Strodel, Birgit
%T Aβ under stress: the effects of acidosis, Cu 2+ -binding, and oxidation on amyloid β-peptide dimers
%J Chemical communications
%V 54
%N 56
%@ 1364-548X
%C Cambridge
%I Soc.
%M FZJ-2018-07748
%P 7766 - 7769
%D 2018
%X In light of the high affinity of Cu2+ for Alzheimer's Aβ1–42 and its ability to subsequently catalyze the formation of radicals, we examine the effects of Cu2+ binding, Aβ oxidation, and an acidic environment on the conformational dynamics of the smallest Aβ1–42 oligomer, the Aβ1–42 dimer. Transition networks calculated from Hamiltonian replica exchange molecular dynamics (H-REMD) simulations reveal that the decreased pH considerably increased the β-sheet content, whereas Cu2+ binding increased the exposed hydrophobic surface area, both of which can contribute to an increased oligomerization propensity and toxicity.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:29947363
%U <Go to ISI:>//WOS:000438237700008
%R 10.1039/C8CC02263A
%U https://juser.fz-juelich.de/record/858912