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@ARTICLE{CarballoPacheco:828465,
      author       = {Carballo-Pacheco, Martín and Strodel, Birgit},
      title        = {{C}omparison of force fields for {A}lzheimer's {A} β42:
                      {A} case study for intrinsically disordered proteins},
      journal      = {Protein science},
      volume       = {26},
      number       = {2},
      issn         = {0961-8368},
      address      = {Hoboken, NJ},
      publisher    = {Wiley},
      reportid     = {FZJ-2017-02424},
      pages        = {174 - 185},
      year         = {2017},
      abstract     = {Intrinsically disordered proteins are essential for
                      biological processes such as cell signalling, but are also
                      associated to devastating diseases including Alzheimer's
                      disease, Parkinson's disease or type II diabetes. Because of
                      their lack of a stable three-dimensional structure,
                      molecular dynamics simulations are often used to obtain
                      atomistic details that cannot be observed experimentally.
                      The applicability of molecular dynamics simulations depends
                      on the accuracy of the force field chosen to represent the
                      underlying free energy surface of the system. Here, we use
                      replica exchange molecular dynamics simulations to test five
                      modern force fields, OPLS, AMBER99SB, AMBER99SB*ILDN,
                      AMBER99SBILDN-NMR and CHARMM22*, in their ability to model
                      Aβ42, an intrinsically disordered peptide associated with
                      Alzheimer's disease, and compare our results to nuclear
                      magnetic resonance (NMR) experimental data. We observe that
                      all force fields except AMBER99SBILDN-NMR successfully
                      reproduce local NMR observables, with CHARMM22* being
                      slightly better than the other force fields.},
      cin          = {ICS-6},
      ddc          = {610},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {553 - Physical Basis of Diseases (POF3-553)},
      pid          = {G:(DE-HGF)POF3-553},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000393960300003},
      pubmed       = {pmid:27727496},
      doi          = {10.1002/pro.3064},
      url          = {https://juser.fz-juelich.de/record/828465},
}