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@ARTICLE{Allahyarov:33766,
      author       = {Allahyarov, E. and Löwen, H. and Gompper, G.},
      title        = {{A}dsorption of monovalent and multivalent cations and
                      anions on {DNA} molecules},
      journal      = {Physical review / E},
      volume       = {68},
      number       = {6},
      issn         = {1063-651X},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-33766},
      pages        = {061903},
      year         = {2003},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Adsorption of monovalent and multivalent cations and anions
                      on a deoxyribose nucleic acid (DNA) molecule from a salt
                      solution is investigated by computer simulation. The ions
                      are modeled as charged hard spheres, the DNA molecule as a
                      point charge pattern following the double-helical phosphate
                      strands. The geometrical shape of the DNA molecules is
                      modeled on different levels ranging from a simple
                      cylindrical shape to structured models which include the
                      major and minor grooves between the phosphate strands. The
                      densities of the ions adsorbed on the phosphate strands in
                      the major and in the minor grooves are calculated. First, we
                      find that the adsorption pattern on the DNA surface depends
                      strongly on its geometrical shape: counterions adsorb
                      preferentially along the phosphate strands for a cylindrical
                      model shape, but in the minor groove for a geometrically
                      structured model. Second, we find that an addition of
                      monovalent salt ions results in an increase of the charge
                      density in the minor groove while the total charge density
                      of ions adsorbed in the major groove stays unchanged. The
                      adsorbed ion densities are highly structured along the minor
                      groove while they are almost smeared along the major groove.
                      Furthermore, for a fixed amount of added salt, the
                      major-groove cationic charge is independent of the
                      counterion valency. For increasing salt concentration the
                      major groove is neutralized while the total charge adsorbed
                      in the minor groove is constant. DNA overcharging is
                      detected for multivalent salts. Simulations for larger ion
                      radii, which mimic the effect of ion hydration, indicate an
                      increased adsorbtion of cations in the major groove.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-II},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB31},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Fluids $\&$ Plasmas / Physics, Mathematical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000188316600063},
      doi          = {10.1103/PhysRevE.68.061903},
      url          = {https://juser.fz-juelich.de/record/33766},
}