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@ARTICLE{Paulikat:912325,
      author       = {Paulikat, Mirko and Aranda, Juan and Ippoliti, Emiliano and
                      Orozco, Modesto and Carloni, Paolo},
      title        = {{P}roton {T}ransfers to {DNA} in {N}ative {E}lectrospray
                      {I}onization {M}ass {S}pectrometry: {A} {Q}uantum
                      {M}echanics/{M}olecular {M}echanics {S}tudy},
      journal      = {The journal of physical chemistry letters},
      volume       = {13},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2022-05517},
      pages        = {12004 - 12010},
      year         = {2022},
      abstract     = {Native electrospray ionization-ion mobility mass
                      spectrometry (N-ESI/IM-MS) is a powerful approach for
                      low-resolution structural studies of DNAs in the free state
                      and in complex with ligands. Solvent vaporization is coupled
                      with proton transfers from ammonium ions to the DNA,
                      resulting in a reduction of the DNA charge. Here we provide
                      insight into these processes by classical molecular dynamics
                      and quantum mechanics/molecular mechanics free energy
                      calculations on the d(GpCpGpApApGpC) heptamer, for which a
                      wealth of experiments is available. Our multiscale
                      simulations, consistent with experimental data, reveal a
                      highly complex scenario. The proton either sits on one of
                      the molecules or is fully delocalized on both, depending on
                      the level of hydration of the analytes and the size of the
                      droplets formed during the electrospray experiments. This
                      work complements our previous study of the intramolecular
                      proton transfer on the same heptamer occurring after the
                      processes studied here, and together, they provide a first
                      molecular view of proton transfer in N-ESI/IM-MS.},
      cin          = {IAS-5 / INM-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36540944},
      UT           = {WOS:000904441400001},
      doi          = {10.1021/acs.jpclett.2c03100},
      url          = {https://juser.fz-juelich.de/record/912325},
}