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Amyloid peptides associated with Alzheimer's disease are intrinsically disordered proteins. The Cu(II)-bound Aβ(1–16) that hops on the rugged landscape sampled by molecular dynamics simulations reveals the polymorphic ensemble of the metal-bound amyloid. Based on newly developed AMBER force field parameters, the effects of different Cu(II) binding modes on both structural and thermodynamic properties of Aβ(1–16) are characterized from the perspective of computational simulations by Liang Xu, Xiaojuan Wang, Shengsheng Shan, and Xicheng Wang on page 2524. The relative Cu(II) binding affinity is compared in terms of the binding free energy calculations.