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@ARTICLE{Kav:909157,
      author       = {Kav, Batuhan and Strodel, Birgit},
      title        = {{D}oes the inclusion of electronic polarisability lead to a
                      better modelling of peptide aggregation?},
      journal      = {RSC Advances},
      volume       = {12},
      number       = {32},
      issn         = {2046-2069},
      address      = {London},
      publisher    = {RSC Publishing},
      reportid     = {FZJ-2022-03036},
      pages        = {20829 - 20837},
      year         = {2022},
      abstract     = {Simulating the process of amyloid aggregation with atomic
                      detail is a challenging task for various reasons.One of them
                      is that it is difficult to parametrise a force field such
                      that all protein states ranging from thefolded through the
                      unfolded to the aggregated state are represented with the
                      same level of accuracy.Here, we test whether the
                      consideration of electronic polarisability improves the
                      description of thedifferent states of Ab16–22.
                      Surprisingly, the CHARMM Drude polarisable force field is
                      found to performworse than its unpolarisable counterpart
                      CHARMM36m. Sources for this failure of the Drude model
                      arediscussed.},
      cin          = {IBI-7},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5244 - Information Processing in Neuronal Networks
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35919139},
      UT           = {WOS:000828190700001},
      doi          = {10.1039/D2RA01478E},
      url          = {https://juser.fz-juelich.de/record/909157},
}