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@ARTICLE{Do:201301,
      author       = {Do, Trang N. and Ippoliti, Emiliano and Carloni, Paolo and
                      Varani, Gabriele and Parrinello, Michele},
      title        = {{C}ounterion {R}edistribution upon {B}inding of a
                      {T}at-{P}rotein {M}imic to {HIV}-1 {TAR} {RNA}},
      journal      = {Journal of chemical theory and computation},
      volume       = {8},
      number       = {2},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03606},
      pages        = {688 - 694},
      year         = {2012},
      abstract     = {Binding of proteins and small molecules to RNA involves
                      many electrostatic interactions, which may alter the
                      distribution of ions around the RNA molecule. Here, we use
                      molecular dynamics simulations to investigate how binding of
                      a cyclic peptide mimic of the HIV-1 Tat protein affects the
                      ionic distribution around the HIV-1 TAR RNA element. The
                      calculations reproduce the structural properties observed in
                      NMR studies of TAR and its complex. They also provide
                      insight into the rearrangement of counterions during the
                      molecular recognition events leading to the formation of the
                      protein/RNA complex},
      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:000300141600030},
      doi          = {10.1021/ct2005769},
      url          = {https://juser.fz-juelich.de/record/201301},
}