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@ARTICLE{Machtens:829347,
      author       = {Machtens, Jan-Philipp and Briones, Rodolfo and Alleva,
                      Claudia and de Groot, Bert L. and Fahlke, Christoph},
      title        = {{G}ating {C}harge {C}alculations by {C}omputational
                      {E}lectrophysiology {S}imulations},
      journal      = {Biophysical journal},
      volume       = {112},
      number       = {7},
      issn         = {0006-3495},
      address      = {Cambridge, Mass.},
      publisher    = {Cell Press},
      reportid     = {FZJ-2017-03062},
      pages        = {1396 - 1405},
      year         = {2017},
      abstract     = {Electrical cell signaling requires adjustment of ion
                      channel, receptor, or transporter function in response to
                      changes in membrane potential. For the majority of such
                      membrane proteins, the molecular details of voltage sensing
                      remain insufficiently understood. Here, we present a
                      molecular dynamics simulation-based method to determine the
                      underlying charge movement across the membrane—the gating
                      charge—by measuring electrical capacitor properties of
                      membrane-embedded proteins. We illustrate the approach by
                      calculating the charge transfer upon membrane insertion of
                      the HIV gp41 fusion peptide, and validate the method on two
                      prototypical voltage-dependent proteins, the Kv1.2 K+
                      channel and the voltage sensor of the Ciona intestinalis
                      voltage-sensitive phosphatase, against experimental data. We
                      then use the gating charge analysis to study how the T1
                      domain modifies voltage sensing in Kv1.2 channels and to
                      investigate the voltage dependence of the initial binding of
                      two Na+ ions in Na+-coupled glutamate transporters. Our
                      simulation approach quantifies various mechanisms of voltage
                      sensing, enables direct comparison with experiments, and
                      supports mechanistic interpretation of voltage sensitivity
                      by fractional amino acid contributions},
      cin          = {ICS-4 / JARA-HPC},
      ddc          = {570},
      cid          = {I:(DE-Juel1)ICS-4-20110106 / $I:(DE-82)080012_20140620$},
      pnm          = {552 - Engineering Cell Function (POF3-552) / Mechanisms of
                      Ca2+-activated Cl- channels and lipid scramblases of the
                      TMEM16 family $(jics41_20161101)$ / MOLECULAR MODELLING OF
                      BIFUNCTIONAL MEMBRANE TRANSPORT PROTEINS
                      $(jics40_20130501)$},
      pid          = {G:(DE-HGF)POF3-552 / $G:(DE-Juel1)jics41_20161101$ /
                      $G:(DE-Juel1)jics40_20130501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000398956000012},
      pubmed       = {pmid:28402882},
      doi          = {10.1016/j.bpj.2017.02.016},
      url          = {https://juser.fz-juelich.de/record/829347},
}