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@ARTICLE{Dorn:1006781,
      author       = {Dorn, Anton and de Bruyn, Emile and Rossetti, Giulia and
                      Fernandez, Claudio and Outeiro, Tiago F. and Schulz, Jörg
                      B. and Carloni, Paolo},
      title        = {{I}mpact of {P}hosphorylation on alpha-{S}ynuclein
                      {S}tructural {D}eterminants},
      journal      = {bioRxiv beta},
      address      = {Cold Spring Harbor},
      publisher    = {Cold Spring Harbor Laboratory, NY},
      reportid     = {FZJ-2023-01834},
      year         = {2023},
      abstract     = {Serine 129 and, to a lesser extent, serine 87 can appear
                      phosphorylated in the intrinsically disordered protein human
                      α-synuclein (AS), a key player in Parkinson’s disease,
                      where it accumulates in proteinaceous aggregates.
                      Intriguingly, both phosphorylations are located in a highly
                      negative potential region of the protein. Here we used
                      molecular simulation to provide insight in the selective
                      phosphorylation by polo-like kinase 2 (PLK2), in both
                      monomeric and fibrillar forms of AS. We suggest that
                      phosphorylation does not impact on the structural
                      determinants of the physiological AS conformational
                      ensemble, as the phosphate group is mostly solvated. Our
                      findings are consistent with experimental data on the
                      non-acetylated, non-physiological form of the protein. The
                      phosphate groups of pAS may be solvated also in the
                      aggregated form.},
      cin          = {JSC / IAS-5 / INM-9 / JARA-BRAIN},
      ddc          = {570},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)INM-9-20140121 / $I:(DE-82)080010_20140620$},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / HDS LEE - Helmholtz
                      School for Data Science in Life, Earth and Energy (HDS LEE)
                      (HDS-LEE-20190612)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)25},
      doi          = {10.1101/2023.03.10.531864},
      url          = {https://juser.fz-juelich.de/record/1006781},
}