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@ARTICLE{Marchese:201130,
      author       = {Marchese, Roberto and Grandori, Rita and Carloni, Paolo and
                      Raugei, Simone},
      title        = {{O}n the {Z}witterionic {N}ature of {G}as-{P}hase
                      {P}eptides and {P}rotein {I}ons},
      journal      = {PLoS Computational Biology},
      volume       = {6},
      number       = {5},
      issn         = {1553-7358},
      address      = {San Francisco, Calif.},
      publisher    = {Public Library of Science},
      reportid     = {FZJ-2015-03435},
      pages        = {e1000775},
      year         = {2010},
      abstract     = {Determining the total number of charged residues
                      corresponding to a given value of net charge for peptides
                      and proteins in gas phase is crucial for the interpretation
                      of mass-spectrometry data, yet it is far from being
                      understood. Here we show that a novel computational protocol
                      based on force field and massive density functional
                      calculations is able to reproduce the experimental facets of
                      well investigated systems, such as angiotensin II,
                      bradykinin, and tryptophan-cage. The protocol takes into
                      account all of the possible protomers compatible with a
                      given charge state. Our calculations predict that the low
                      charge states are zwitterions, because the stabilization due
                      to intramolecular hydrogen bonding and salt-bridges can
                      compensate for the thermodynamic penalty deriving from
                      deprotonation of acid residues. In contrast, high charge
                      states may or may not be zwitterions because internal
                      solvation might not compensate for the energy cost of charge
                      separation.},
      cin          = {GRS / IAS-5},
      ddc          = {570},
      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:000278759700007},
      doi          = {10.1371/journal.pcbi.1000775},
      url          = {https://juser.fz-juelich.de/record/201130},
}