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@INPROCEEDINGS{Frieg:874345,
      author       = {Frieg, Benedikt and Gohlke, Holger},
      title        = {{S}imulating {T}hioflavin {T} and {C}ongo {R}ed {B}inding
                      to the {F}ibril {S}tructure of {A}myloid-$ß$(1-42)},
      volume       = {50},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2020-01378},
      isbn         = {978-3-95806-443-0},
      series       = {Publication Series of the John von Neumann Institute for
                      Computing (NIC) NIC Series},
      pages        = {53 - 61},
      year         = {2020},
      comment      = {NIC Symposium 2020},
      booktitle     = {NIC Symposium 2020},
      abstract     = {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.},
      month         = {Feb},
      date          = {2020-02-27},
      organization  = {NIC Symposium 2020, Jülich (Germany),
                       27 Feb 2020 - 28 Feb 2020},
      cin          = {NIC / JSC / ICS-6},
      cid          = {I:(DE-Juel1)NIC-20090406 / I:(DE-Juel1)JSC-20090406 /
                      I:(DE-Juel1)ICS-6-20110106},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/874345},
}