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037 _ _ |a FZJ-2018-07748
082 _ _ |a 540
100 1 _ |a Liao, Qinghua
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245 _ _ |a Aβ under stress: the effects of acidosis, Cu 2+ -binding, and oxidation on amyloid β-peptide dimers
260 _ _ |a Cambridge
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520 _ _ |a 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.
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700 1 _ |a Owen, Michael C.
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700 1 _ |a Bali, Sofia
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700 1 _ |a Barz, Bogdan
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700 1 _ |a Strodel, Birgit
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773 _ _ |a 10.1039/C8CC02263A
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