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@INPROCEEDINGS{Finnerty:256363,
      author       = {Finnerty, J. J. and Peyser, Alexander and Carloni, Paolo},
      title        = {{I}on {S}electivity in {V}oltage-gated {B}iological {I}on
                      {C}hannels},
      reportid     = {FZJ-2015-06322},
      year         = {2014},
      abstract     = {We demonstrate that a combination of calculating the exact
                      electrostatic potential and approximate volume exclusion
                      within the sub-nanometer selectivity filter of a biological
                      ion channel is critical for estimating the selectivity of
                      the ion channel. Biological membranes separate solutions of
                      different ionic composition which can lead to significant
                      transmembrane voltages and chemical potentials. Ion
                      selective biological ion channels are used by nature to
                      manage these potentials. The high charge density within
                      these ion channels requires computation of the electrostatic
                      potential to consider induced charges on the dielectric
                      boundary between the aqueous solution and the
                      protein/membrane. Here, this is efficiently achieved by
                      constraining the dielectric boundary to be constant,
                      generating a set of surface elements, and pre-calculating a
                      set of simultaneous equations that provides the induced
                      charge of these elements in response to the external
                      electric field.},
      month         = {Oct},
      date          = {2014-10-19},
      organization  = {PAM SoftComp Topical Workshop:
                       Proteins $\&$ Nanoparticles Membranes
                       2014, Jülich (Germany), 19 Oct 2014 -
                       22 Oct 2014},
      subtyp        = {Other},
      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          = {899 - ohne Topic (POF3-899) / SMHB - Supercomputing and
                      Modelling for the Human Brain (HGF-SMHB-2013-2017)},
      pid          = {G:(DE-HGF)POF3-899 / G:(DE-Juel1)HGF-SMHB-2013-2017},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/256363},
}