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@ARTICLE{Strodel:889731,
      author       = {Strodel, Birgit},
      title        = {{A}myloid aggregation simulations: challenges, advances and
                      perspectives},
      journal      = {Current opinion in structural biology},
      volume       = {67},
      issn         = {0959-440X},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2021-00352},
      pages        = {145 - 152},
      year         = {2021},
      abstract     = {In amyloid aggregation diseases soluble proteins coalesce
                      intoa wide array of undesirable structures, ranging
                      througholigomers and prefibrillar assemblies to highly
                      ordered amyloidfibrils and plaques. Explicit-solvent
                      all-atom moleculardynamics (MD) simulations of amyloid
                      aggregation have beenperformed for almost 20 years,
                      revealing valuable informationabout this phenomenon.
                      However, these simulations arechallenged by three main
                      problems. Firstly, current force fieldsmodeling amyloid
                      aggregation are insufficiently accurate.Secondly, the
                      protein concentrations in MD simulations areusually orders
                      of magnitude higher than those used in vitro orfound in
                      vivo, which has direct consequences on theaggregates that
                      form. Finally, the third problem is the wellknowntime-scale
                      limit of MD simulations. In this review Ihighlight recent
                      approaches to overcome these threelimitations.},
      cin          = {IBI-7},
      ddc          = {570},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {553 - Physical Basis of Diseases (POF3-553) / 5244 -
                      Information Processing in Neuronal Networks (POF4-524)},
      pid          = {G:(DE-HGF)POF3-553 / G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33279865},
      UT           = {WOS:000647703900007},
      doi          = {10.1016/j.sbi.2020.10.019},
      url          = {https://juser.fz-juelich.de/record/889731},
}