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000877446 1001_ $$0P:(DE-Juel1)180941$$aFrieg, Benedikt$$b0$$ufzj
000877446 245__ $$aBinding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
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000877446 520__ $$aBinding modes for the amyloid-β(1–42) fibril fluorescent dyes thioflavin T and Congo red were predicted by molecular dynamics simulations and binding free energy calculations. Both probes bind on the fibril surface to primarily hydrophobic grooves, with their long axis oriented almost parallel to the fibril axis. The computed binding affinities are in agreement with experimental values. The binding modes also explain observables from previous structural studies and, thus, provide a starting point for the systematic search and design of novel molecules, which may improve in vitro diagnostics for Alzheimer's disease.
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000877446 7001_ $$0P:(DE-Juel1)145165$$aGremer, Lothar$$b1$$ufzj
000877446 7001_ $$0P:(DE-Juel1)132002$$aHeise, Henrike$$b2$$ufzj
000877446 7001_ $$0P:(DE-Juel1)132029$$aWillbold, Dieter$$b3$$ufzj
000877446 7001_ $$0P:(DE-Juel1)172663$$aGohlke, Holger$$b4$$eCorresponding author$$ufzj
000877446 773__ $$0PERI:(DE-600)1472881-3$$a10.1039/D0CC01161D$$gp. 10.1039.D0CC01161D$$p7589-7592$$tChemical communications$$v56$$x1364-548X$$y2020
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