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@ARTICLE{Calandrini:201314,
      author       = {Calandrini, V. and Dreyer, J. and Ippoliti, E. and Carloni,
                      P.},
      title        = {{H}ydration of chloride anions in the {N}an{C} {P}orin from
                      {E}scherichia coli: {A} comparative study by {QM}/{MM} and
                      {MD} simulations},
      journal      = {The journal of chemical physics},
      volume       = {141},
      number       = {22},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2015-03619},
      pages        = {22D521 -},
      year         = {2014},
      abstract     = {Chloride anions permeate the bacterial NanC porin in
                      physiological processes. Here we present a DFT-based QM/MM
                      study of this porin in the presence of these anions.
                      Comparison is made with classical MD simulations on the same
                      system. In both QM/MM and classical approaches, the anions
                      are almost entirely solvated by water molecules. However,
                      the average water–Cl− distance is significantly larger
                      in the first approach. Polarization effects of protein
                      groups close to Cl− anion are sizeable. These effects
                      might modulate the anion-protein electrostatic interactions,
                      which in turn play a central role for selectivity mechanisms
                      of the channel.},
      cin          = {GRS / IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)INM-9-20140121},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000346272800068},
      pubmed       = {pmid:25494792},
      doi          = {10.1063/1.4901111},
      url          = {https://juser.fz-juelich.de/record/201314},
}