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@INPROCEEDINGS{Finnerty:255840,
      author       = {Finnerty, Justin and Peyser, Alexander and Carloni, Paolo},
      title        = {{S}tatistical mechanical models for cation selectivity in
                      biological channels},
      reportid     = {FZJ-2015-05951},
      year         = {2015},
      abstract     = {Cation selective channels constitute the gate for ion
                      currents through the cell membrane. These proteins select
                      between the physiologically important Na+, K+ and Ca2+
                      cations. Here we present a statistical mechanical model
                      based on atomistic structural information and without tuned
                      parameters that reproduces the selectivity of bacterial Na+
                      and Ca2+ selective ion channels, the only such channels for
                      which we have X-ray structures. 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.},
      month         = {Sep},
      date          = {2015-09-09},
      organization  = {CECAM Workshop: Computational
                       approaches to chemical senses, Jülich
                       (Germany), 9 Sep 2015 - 11 Sep 2015},
      subtyp        = {Invited},
      cin          = {JSC / JARA-HPC / IAS-5 / INM-9},
      cid          = {I:(DE-Juel1)JSC-20090406 / $I:(DE-82)080012_20140620$ /
                      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)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF3-574 /
                      G:(DE-Juel1)HGF-SMHB-2013-2017},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/255840},
}