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| Hauptseite > Publikationsdatenbank > Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42) > print |
| Hauptseite > Publikationsdatenbank > Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42) > print |
| 001 | 874345 | ||
| 005 | 20210130004645.0 | ||
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| 041 | _ | _ | |a English |
| 100 | 1 | _ | |0 P:(DE-Juel1)172887 |a Frieg, Benedikt |b 0 |
| 111 | 2 | _ | |a NIC Symposium 2020 |c Jülich |d 2020-02-27 - 2020-02-28 |w Germany |
| 245 | _ | _ | |a Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42) |
| 260 | _ | _ | |a Jülich |b Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag |c 2020 |
| 295 | 1 | 0 | |a NIC Symposium 2020 |
| 300 | _ | _ | |a 53 - 61 |
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| 490 | 0 | _ | |a Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series |v 50 |
| 520 | _ | _ | |a Binding 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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| 700 | 1 | _ | |0 P:(DE-Juel1)172663 |a Gohlke, Holger |b 1 |e Corresponding author |
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| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/874345/files/NIC_2020_Gohlke.pdf |y OpenAccess |
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| 914 | 1 | _ | |y 2020 |
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