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1 article(s) from Ashcroft, Alison E

Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

Hlengisizwe Ndlovu,
Alison E. Ashcroft,
Sheena E. Radford and
Sarah A. Harris

Beilstein J. Nanotechnol. 2013, 4, 429–440, doi:10.3762/bjnano.4.50

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Figure 1: The three polymorphs of SNNFGAILSS sequence fibrils in the Class1-P (red), Class2-P (green) and Cla...

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Figure 2: Schematic representation of the four pulling geometries used to mechanically probe the fibril model...

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Figure 3: Left and right columns show the mean fraction of secondary structure content and hydrogen-bond numb...

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Figure 4: Mean peak force for the three fibril polymorphs (8 × 2 models) obtained from four repeat simulation...

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Figure 5: Selected force profiles recorded during SMD simulations for the class 1-P (red), class 2-P (green) ...

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Figure 6: Elongation: The comparative response of the 16 × 2 (filled bar) and the 8 × 2 (empty bar) sized fib...

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Figure 7: Molecular configurations sampled from the “peel” SMD trajectory for the (a) 8 × 2 and (b) 16 × 2 fi...

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Figure 8: Plots showing the displacement between peptide pairs on opposite β-sheets during the “peel” SMD for...

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Figure 9: Molecular conformation of the capped Class6-AP fibril prior to SMD simulation. The misaligned pepti...

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Full Research Paper

Published 04 Jul 2013

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