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@ARTICLE{Calandrini:201334,
      author       = {Calandrini, Vania and Nguyen, Trung Hai and Arnesano, Fabio
                      and Galliani, Angela and Ippoliti, Emiliano and Carloni,
                      Paolo and Natile, Giovanni},
      title        = {{S}tructural {B}iology of {C}isplatin {C}omplexes with
                      {C}ellular {T}argets: {T}he {A}dduct with {H}uman {C}opper
                      {C}haperone {A}tox1 in {A}queous {S}olution},
      journal      = {Chemistry - a European journal},
      volume       = {20},
      number       = {37},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2015-03631},
      pages        = {11719 - 11725},
      year         = {2014},
      abstract     = {Cisplatin is one of the most used anticancer drugs. Its
                      cellular influx and delivery to target DNA may involve the
                      copper chaperone Atox1 protein. Although the mode of binding
                      is established by NMR spectroscopy measurements in
                      solution—the Pt atom binds to Cys12 and Cys15 while
                      retaining the two ammine groups—the structural
                      determinants of the adduct are not known. Here a structural
                      model by hybrid Car–Parrinello density functional
                      theory-based QM/MM simulations is provided. The platinated
                      site minimally modifies the fold of the protein. The
                      calculated NMR and CD spectral properties are fully
                      consistent with the experimental data. Our in silico/in
                      vitro approach provides, together with previous studies, an
                      unprecedented view into the structural biology of
                      cisplatin–protein adducts.},
      cin          = {INM-9 / IAS-5 / GRS},
      ddc          = {540},
      cid          = {I:(DE-Juel1)INM-9-20140121 / I:(DE-Juel1)IAS-5-20120330 /
                      I:(DE-Juel1)GRS-20100316},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000341630500019},
      pubmed       = {pmid:25111319},
      doi          = {10.1002/chem.201402834},
      url          = {https://juser.fz-juelich.de/record/201334},
}