TY  - CONF
AU  - Frieg, Benedikt
AU  - Gohlke, Holger
TI  - Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)
VL  - 50
CY  - Jülich
PB  - Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
M1  - FZJ-2020-01378
SN  - 978-3-95806-443-0
T2  - Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
SP  - 53 - 61
PY  - 2020
AB  - 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.
T2  - NIC Symposium 2020
CY  - 27 Feb 2020 - 28 Feb 2020, Jülich (Germany)
Y2  - 27 Feb 2020 - 28 Feb 2020
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/874345
ER  -