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@ARTICLE{Kostritskii:892852,
      author       = {Kostritskii, Andrei Y. and Machtens, Jan-Philipp},
      title        = {{M}olecular mechanisms of ion conduction and ion
                      selectivity in {TMEM}16 lipid scramblases},
      journal      = {Nature Communications},
      volume       = {12},
      number       = {1},
      issn         = {2041-1723},
      address      = {[London]},
      publisher    = {Nature Publishing Group UK},
      reportid     = {FZJ-2021-02391},
      pages        = {2826},
      year         = {2021},
      abstract     = {TMEM16 lipid scramblases transport lipids and also operate
                      as ion channels with highly variable ion selectivities and
                      various physiological functions. However, their molecular
                      mechanisms of ion conduction and selectivity remain largely
                      unknown. Using computational electrophysiology simulations
                      at atomistic resolution, we identified the main
                      ion-conductive state of TMEM16 lipid scramblases, in which
                      an ion permeation pathway is lined by lipid headgroups that
                      directly interact with permeating ions in a voltage
                      polarity-dependent manner. We found that lipid headgroups
                      modulate the ion-permeability state and regulate ion
                      selectivity to varying degrees in different scramblase
                      isoforms, depending on the amino-acid composition of the
                      pores. Our work has defined the structural basis of ion
                      conduction and selectivity in TMEM16 lipid scramblases and
                      uncovered the mechanisms responsible for the direct effects
                      of membrane lipids on the conduction properties of ion
                      channels.},
      cin          = {IBI-1 / JARA-HPC},
      ddc          = {500},
      cid          = {I:(DE-Juel1)IBI-1-20200312 / $I:(DE-82)080012_20140620$},
      pnm          = {524 - Molecular and Cellular Information Processing
                      (POF4-524) / Mechanisms of Ca2+-activated Cl- channels and
                      lipid scramblases of the TMEM16 family $(jics41_20191101)$},
      pid          = {G:(DE-HGF)POF4-524 / $G:(DE-Juel1)jics41_20191101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33990555},
      UT           = {WOS:000658732600001},
      doi          = {10.1038/s41467-021-22724-w},
      url          = {https://juser.fz-juelich.de/record/892852},
}