Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1

Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1–42)

Published:2020 Issue:55 Volume:56 Page:7589-7592
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Frieg Benedikt¹²³⁴⁵^ORCID,Gremer Lothar⁶³⁴⁵⁷^ORCID,Heise Henrike⁶³⁴⁵⁷^ORCID,Willbold Dieter⁶³⁴⁵⁷^ORCID,Gohlke Holger¹²³⁴⁵^ORCID

Affiliation:

1. John von Neumann Institute for Computing (NIC)

2. Jülich Supercomputing Centre (JSC)

3. Forschungszentrum Jülich GmbH

4. Jülich

5. Germany

6. Institute of Biological Information Processing (IBI-7: Structural Biochemistry)

7. Institut für Physikalische Biologie

Abstract

Binding 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.

Funder

Forschungszentrum Jülich

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CC/D0CC01161D

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