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@ARTICLE{Frieg:877446,
      author       = {Frieg, Benedikt and Gremer, Lothar and Heise, Henrike and
                      Willbold, Dieter and Gohlke, Holger},
      title        = {{B}inding {M}odes of {T}hioflavin {T} and {C}ongo {R}ed to
                      the {F}ibril {S}tructure of {A}myloid-β(1–42)},
      journal      = {Chemical communications},
      volume       = {56},
      issn         = {1364-548X},
      address      = {Cambridge},
      publisher    = {Soc.},
      reportid     = {FZJ-2020-02199},
      pages        = {7589-7592},
      year         = {2020},
      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.
                      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.},
      cin          = {NIC / JSC / IBI-7},
      ddc          = {540},
      cid          = {I:(DE-Juel1)NIC-20090406 / I:(DE-Juel1)JSC-20090406 /
                      I:(DE-Juel1)IBI-7-20200312},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / 553 - Physical Basis of Diseases (POF3-553) /
                      Forschergruppe Gohlke $(hkf7_20170501)$},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF3-553 /
                      $G:(DE-Juel1)hkf7_20170501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32510059},
      UT           = {WOS:000547631500008},
      doi          = {10.1039/D0CC01161D},
      url          = {https://juser.fz-juelich.de/record/877446},
}