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000874345 037__ $$aFZJ-2020-01378
000874345 041__ $$aEnglish
000874345 1001_ $$0P:(DE-Juel1)172887$$aFrieg, Benedikt$$b0
000874345 1112_ $$aNIC Symposium 2020$$cJülich$$d2020-02-27 - 2020-02-28$$wGermany
000874345 245__ $$aSimulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)
000874345 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2020
000874345 29510 $$aNIC Symposium 2020
000874345 300__ $$a53 - 61
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000874345 4900_ $$aPublication Series of the John von Neumann Institute for Computing (NIC) NIC Series$$v50
000874345 520__ $$aBinding modes for two amyloid-β(1-42) fibril tracers,  namely Thioflavin T and Congo red, were  identified  using  unbiased  all-atom  molecular  dynamics  simulations  and  binding  free-energy computations.  Both dyes bind to primarily hydrophobic grooves on the amyloid fibril  surface,  perpendicular  to  itsβ-strands.   Binding  affinities  computed  by  the  MM-GBSA method are in excellent agreement with experimental values and corroborate the proposed binding modes.  The binding modes can guide the rational design of novel biomarkers for amyloid fibrils.
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000874345 7001_ $$0P:(DE-Juel1)172663$$aGohlke, Holger$$b1$$eCorresponding author
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000874345 9201_ $$0I:(DE-Juel1)NIC-20090406$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
000874345 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x1
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