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@ARTICLE{Liao:279307,
      author       = {Liao, Qinghua and Kamerlin, Shina Caroline Lynn and
                      Strodel, Birgit},
      title        = {{D}evelopment and {A}pplication of a {N}onbonded {C}u
                      $^{2+}$ {M}odel {T}hat {I}ncludes the {J}ahn–{T}eller
                      {E}ffect},
      journal      = {The journal of physical chemistry letters},
      volume       = {6},
      number       = {13},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2015-07322},
      pages        = {2657 - 2662},
      year         = {2015},
      abstract     = {Metal ions are both ubiquitous to and crucial in biology.
                      In classical simulations, they are typically described as
                      simple van der Waals spheres, making it difficult to provide
                      reliable force field descriptions for them. An alternative
                      is given by nonbonded dummy models, in which the central
                      metal atom is surrounded by dummy particles that each carry
                      a partial charge. While such dummy models already exist for
                      other metal ions, none is available yet for Cu2+ because of
                      the challenge to reproduce the Jahn–Teller distortion.
                      This challenge is addressed in the current study, where, for
                      the first time, a dummy model including a Jahn–Teller
                      effect is developed for Cu2+. We successfully validate its
                      usefulness by studying metal binding in two biological
                      systems: the amyloid-β peptide and the mixed-metal enzyme
                      superoxide dismutase. We believe that our parameters will be
                      of significant value for the computational study of
                      Cu2+-dependent biological systems using classical models.},
      cin          = {ICS-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {553 - Physical Basis of Diseases (POF3-553)},
      pid          = {G:(DE-HGF)POF3-553},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000357626700040},
      pubmed       = {pmid:26167255},
      doi          = {10.1021/acs.jpclett.5b01122},
      url          = {https://juser.fz-juelich.de/record/279307},
}