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@ARTICLE{Finnerty:201312,
      author       = {Finnerty, Justin J. and Eisenberg, Robert and Carloni,
                      Paolo},
      title        = {{L}ocalizing the {C}harged {S}ide {C}hains of {I}on
                      {C}hannels within the {C}rowded {C}harge {M}odels},
      journal      = {Journal of chemical theory and computation},
      volume       = {9},
      number       = {1},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03617},
      pages        = {766 - 773},
      year         = {2013},
      abstract     = {The simplified coarse grained models of selectivity of
                      Nonner and co-workers predict ion selectivity for a variety
                      of different ion channels. The model includes the charged
                      atoms of the channel’s charged residues and permeant ions.
                      However its MC implementation does not take advantage of the
                      increasingly large body of structural information available.
                      Here, we introduce the location of the channel’s charged
                      residues into the model’s Hamiltonian. In the DEKA Na+
                      channel, this allows us to correlate the lysine’s
                      topological location directly with the predicted
                      selectivity. In the NanC channel, from Escherichia coli, the
                      dramatic variation in the resulting ion population predicts
                      novel selectivity regions and binding sites that can be
                      directly correlated with structural information. These
                      results have well-defined thermodynamic properties that are
                      significantly modified by structural detail allowing new
                      insights with molecular detail.},
      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:000313378700076},
      doi          = {10.1021/ct300768j},
      url          = {https://juser.fz-juelich.de/record/201312},
}