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@ARTICLE{Strodel:134965,
      author       = {Strodel, Birgit and Fitzpatrick, Anthony W. and
                      Vendruscolo, Michele and Dobson, Christopher M. and Wales,
                      David J.},
      title        = {{C}haracterizing the {F}irst {S}teps of {A}myloid
                      {F}ormation for the ccβ {P}eptide},
      journal      = {The journal of physical chemistry / B},
      volume       = {112},
      number       = {32},
      issn         = {1520-5207},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2013-02980},
      pages        = {9998 - 10004},
      year         = {2008},
      abstract     = {We employ constant-temperature and replica exchange
                      molecular dynamics to survey the free energy landscape of
                      the ccbeta peptide using a united-atom potential and an
                      implicit solvent representation. Starting from the
                      experimental coiled-coil structure we observe alpha to beta
                      conversion on increasing the temperature, in agreement with
                      experiment. Various beta-sheet trimers are identified as
                      free energy minima, including one that closely resembles the
                      amyloid beta-sheet model previously proposed from
                      experimental data. We characterize two alternative pathways
                      leading to beta-sheets. The first proceeds via direct alpha
                      to beta conversion without dissociation of the trimer, and
                      the second can be classified as a dissociation/reassociation
                      pathway.},
      cin          = {ICS-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {452 - Structural Biology (POF2-452)},
      pid          = {G:(DE-HGF)POF2-452},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000258290000053},
      doi          = {10.1021/jp801222x},
      url          = {https://juser.fz-juelich.de/record/134965},
}