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@ARTICLE{Dreyer:201304,
      author       = {Dreyer, Jens and Strodel, Paul and Ippoliti, Emiliano and
                      Finnerty, Justin and Eisenberg, Bob and Carloni, Paolo},
      title        = {{I}on {P}ermeation in the {N}an{C} {P}orin from
                      {E}scherichia coli: {F}ree {E}nergy {C}alculations along
                      {P}athways {I}dentified by {C}oarse-{G}rain {S}imulations},
      journal      = {The journal of physical chemistry / B},
      volume       = {117},
      number       = {43},
      issn         = {1520-5207},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2015-03609},
      pages        = {13534 - 13542},
      year         = {2013},
      abstract     = {Using the X-ray structure of a recently discovered
                      bacterial protein, the N-acetylneuraminic acid-inducible
                      channel (NanC), we investigate computationally K+ and Cl–
                      ions’ permeation. We identify ion permeation pathways that
                      are likely to be populated using coarse-grain Monte Carlo
                      simulations. Next, we use these pathways as reaction
                      coordinates for umbrella sampling-based free energy
                      simulations. We find distinct tubelike pathways connecting
                      specific binding sites for K+ and, more pronounced, for
                      Cl– ions. Both ions permeate the porin preserving almost
                      all of their first hydration shell. The calculated free
                      energy barriers are G# ≈ 4 kJ/mol and G# ≈ 8 kJ/mol for
                      Cl– and K+, respectively. Within the approximations
                      associated with these values, discussed in detail in this
                      work, we suggest that the porin is slightly selective for
                      Cl– versus K+. Our suggestion is consistent with the
                      experimentally observed weak Cl– over K+ selectivity. A
                      rationale for the latter is suggested by a comparison with
                      previous calculations on strongly anion selective porins.},
      cin          = {GRS / IAS-5},
      ddc          = {530},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000326608500016},
      pubmed       = {pmid:24147565},
      doi          = {10.1021/jp4081838},
      url          = {https://juser.fz-juelich.de/record/201304},
}