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@ARTICLE{Finnerty:256296,
      author       = {Finnerty, Justin John and Peyser, Alexander and Carloni,
                      Paolo},
      title        = {{C}ation {S}electivity in {B}iological {C}ation {C}hannels
                      {U}sing {E}xperimental {S}tructural {I}nformation and
                      {S}tatistical {M}echanical {S}imulation},
      journal      = {PLoS one},
      volume       = {10},
      number       = {10},
      issn         = {1932-6203},
      address      = {Lawrence, Kan.},
      publisher    = {PLoS},
      reportid     = {FZJ-2015-06260},
      pages        = {e0138679 -},
      year         = {2015},
      abstract     = {Cation selective channels constitute the gate for ion
                      currents through the cell membrane. Here we present an
                      improved statistical mechanical model based on atomistic
                      structural information, cation hydration state and without
                      tuned parameters that reproduces the selectivity of
                      biological Na+ and Ca2+ ion channels. The importance of the
                      inclusion of step-wise cation hydration in these results
                      confirms the essential role partial dehydration plays in the
                      bacterial Na+ channels. The model, proven reliable against
                      experimental data, could be straightforwardly used for
                      designing Na+ and Ca2+ selective nanopores.},
      cin          = {JSC / IAS-5 / INM-9},
      ddc          = {500},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)INM-9-20140121},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / 574 - Theory, modelling and simulation
                      (POF3-574) / SMHB - Supercomputing and Modelling for the
                      Human Brain (HGF-SMHB-2013-2017) / SLNS - SimLab
                      Neuroscience (Helmholtz-SLNS)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF3-574 /
                      G:(DE-Juel1)HGF-SMHB-2013-2017 / G:(DE-Juel1)Helmholtz-SLNS},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000362962300008},
      pubmed       = {pmid:26460827},
      doi          = {10.1371/journal.pone.0138679},
      url          = {https://juser.fz-juelich.de/record/256296},
}