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@ARTICLE{OprzeskaZingrebe:862545,
      author       = {Oprzeska-Zingrebe, Ewa Anna and Meyer, Susann and Roloff,
                      Alexander and Kunte, Hans-Jörg and Smiatek, Jens},
      title        = {{I}nfluence of compatible solute ectoine on distinct {DNA}
                      structures: thermodynamic insights into molecular binding
                      mechanisms and destabilization effects},
      journal      = {Physical chemistry, chemical physics},
      volume       = {20},
      number       = {40},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.66479},
      reportid     = {FZJ-2019-02839},
      pages        = {25861 - 25874},
      year         = {2018},
      abstract     = {In nature, the cellular environment of DNA includes not
                      only water and ions, but also other components and
                      co-solutes, which can exert both stabilizing and
                      destabilizing effects on particular oligonucleotide
                      conformations. Among them, ectoine, known as an important
                      osmoprotectant organic co-solute in a broad range of
                      pharmaceutical products, turns out to be of particular
                      relevance. In this article, we study the influence of
                      ectoine on a short single-stranded DNA fragment and on
                      double-stranded helical B-DNA in aqueous solution by means
                      of atomistic molecular dynamics (MD) simulations in
                      combination with molecular theories of solution. Our results
                      demonstrate a conformation-dependent binding behavior of
                      ectoine, which favors the unfolded state of DNA by a
                      combination of electrostatic and dispersion interactions. In
                      conjunction with the Kirkwood–Buff theory, we introduce a
                      simple framework to compute the influence of ectoine on the
                      DNA melting temperature. Our findings reveal a significant
                      linear decrease of the melting temperature with increasing
                      ectoine concentration, which is found to be in qualitative
                      agreement with results from denaturation experiments. The
                      outcomes of our computer simulations provide a detailed
                      mechanistic rationale for the surprising destabilizing
                      influence of ectoine on distinct DNA structures.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30288515},
      UT           = {WOS:000448345800034},
      doi          = {10.1039/C8CP03543A},
      url          = {https://juser.fz-juelich.de/record/862545},
}