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@ARTICLE{Rossetti:201272,
      author       = {Rossetti, Giulia and Magistrato, Alessandra and Pastore,
                      Annalisa and Carloni, Paolo},
      title        = {{H}ydrogen {B}onding {C}ooperativity in poly{Q} β-{S}heets
                      from {F}irst {P}rinciple {C}alculations},
      journal      = {Journal of chemical theory and computation},
      volume       = {6},
      number       = {6},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03577},
      pages        = {1777 - 1782},
      year         = {2010},
      abstract     = {Polyglutamine β-sheet aggregates are associated with the
                      derangement of Huntington’s disease. The effect of
                      cooperativity of the H-bond network formed by both backbone
                      and side chain groups is expected to be important for the
                      structure and energetics of the aggregates. So far, no
                      direct description and/or quantification of the effect is
                      yet available. By performing DFT and hybrid DFT/MM
                      simulations of polyglutamine β-sheet structures in vacuo
                      and in aqueous solution, we observe that the cooperativity
                      of glutamine side chains affects both the directions
                      perpendicular and parallel to the backbone. This behavior is
                      not usually observed in β sheets and may provide
                      significant extra-stabilization together with explaining
                      some of the unique properties of polyglutamine aggregation.},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000278480000001},
      doi          = {10.1021/ct900476e},
      url          = {https://juser.fz-juelich.de/record/201272},
}