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@ARTICLE{Peyser:172211,
      author       = {Peyser, Alexander and Gillespie, Dirk and Roth, Roland and
                      Nonner, Wolfgang},
      title        = {{D}omain and {I}nterdomain {E}nergetics {U}nderlying
                      {G}ating in {S}haker-{T}ype {K}v {C}hannels},
      journal      = {Biophysical journal},
      volume       = {107},
      number       = {8},
      issn         = {0006-3495},
      address      = {New York, NY},
      publisher    = {Rockefeller Univ. Press},
      reportid     = {FZJ-2014-05700},
      pages        = {1841 - 1852},
      year         = {2014},
      abstract     = {To understand gating events with a time-base many orders of
                      magnitude slower than that of atomic motion in voltage-gated
                      ion channels such as the Shaker-type K V channels, a
                      multiscale physical model is constructed from the
                      experimentally well-characterized voltage sensor (VS)
                      domains coupled to a hydrophobic gate. The four VS domains
                      are described by a continuum electrostatic model under
                      voltage-clamp conditions, the control of ion flow by the
                      gate domain is described by a vapor-lock mechanism, and the
                      simple coupling principle is informed by known experimental
                      results and trial-and-error. The configurational energy
                      computed for each element is used to produce a total
                      Hamiltonian that is a function of applied voltage, VS
                      positions and gate radius. We compute statistical-mechanical
                      expectation values of macroscopic laboratory observables.
                      This approach stands in contrast with molecular dynamic
                      models which are challenged by increasing scale, and kinetic
                      models which assume a probability distribution rather than
                      derive it from the underlying physics. This generic model
                      predicts well the Shaker charge/voltage and
                      conductance/voltage relations; the tight constraints
                      underlying these result allow us to quantitatively assess
                      the underlying physical mechanisms. The total electrical
                      work picked up by the VS domains is an order of magnitude
                      larger than the work required to actuate the gate itself,
                      suggesting an energetic basis for the evolutionary
                      flexibility of the voltage-gating mechanism. The cooperative
                      slide-and-interlock behavior of the VS domains described by
                      the VS-gate coupling relation leads to the experimentally
                      observed bistable gating. This engineering approach should
                      prove useful in the investigation of various elements
                      underlying gating characteristics and degraded behavior due
                      to mutation.},
      cin          = {JSC / JARA-HPC},
      ddc          = {570},
      cid          = {I:(DE-Juel1)JSC-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411) / SMHB - Supercomputing and Modelling for the
                      Human Brain (HGF-SMHB-2013-2017) / SLNS - SimLab
                      Neuroscience (Helmholtz-SLNS)},
      pid          = {G:(DE-HGF)POF2-411 / G:(DE-Juel1)HGF-SMHB-2013-2017 /
                      G:(DE-Juel1)Helmholtz-SLNS},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000343682700010},
      pubmed       = {pmid:25418165},
      doi          = {10.1016/j.bpj.2014.08.015},
      url          = {https://juser.fz-juelich.de/record/172211},
}