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@ARTICLE{Zhang:201271,
      author       = {Zhang, Chao and Raugei, Simone and Eisenberg, Bob and
                      Carloni, Paolo},
      title        = {{M}olecular {D}ynamics in {P}hysiological {S}olutions:
                      {F}orce {F}ields, {A}lkali {M}etal {I}ons, and {I}onic
                      {S}trength},
      journal      = {Journal of chemical theory and computation},
      volume       = {6},
      number       = {7},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03576},
      pages        = {2167 - 2175},
      year         = {2010},
      abstract     = {The monovalent ions Na+ and K+ and Cl− are present in any
                      living organism. The fundamental thermodynamic properties of
                      solutions containing such ions is given as the excess
                      (electro-)chemical potential differences of single ions at
                      finite ionic strength. This quantity is key for many
                      biological processes, including ion permeation in membrane
                      ion channels and DNA−protein interaction. It is given by a
                      chemical contribution, related to the ion activity, and an
                      electric contribution, related to the Galvani potential of
                      the water/air interface. Here we investigate molecular
                      dynamics based predictions of these quantities by using a
                      variety of ion/water force fields commonly used in
                      biological simulation, namely the AMBER (the newly
                      developed), CHARMM, OPLS, Dang95 with TIP3P, and SPC/E
                      water. Comparison with experiment is made with the
                      corresponding values for salts, for which data are
                      available. The calculations based on the newly developed
                      AMBER force field with TIP3P water agrees well with
                      experiment for both KCl and NaCl electrolytes in water
                      solutions, as previously reported. The simulations based on
                      the CHARMM-TIP3P and Dang95-SPC/E force fields agree well
                      for the KCl and NaCl solutions, respectively. The other
                      models are not as accurate. Single cations excess
                      (electro-)chemical potential differences turn out to be
                      similar for all the force fields considered here. In the
                      case of KCl, the calculated electric contribution is
                      consistent with higher level calculations. Instead, such
                      agreement is not found with NaCl. Finally, we found that the
                      calculated activities for single Cl− ions turn out to
                      depend clearly on the type of counterion used, with all the
                      force fields investigated. The implications of these
                      findings for biomolecular systems are discussed.},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      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:000279751500024},
      doi          = {10.1021/ct9006579},
      url          = {https://juser.fz-juelich.de/record/201271},
}