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@ARTICLE{Marchese:201320,
      author       = {Marchese, Roberto and Grandori, Rita and Carloni, Paolo and
                      Raugei, Simone},
      title        = {{A} {C}omputational {M}odel for {P}rotein {I}onization by
                      {E}lectrospray {B}ased on {G}as-{P}hase {B}asicity},
      journal      = {Journal of the American Society for Mass Spectrometry},
      volume       = {23},
      number       = {11},
      issn         = {1879-1123},
      address      = {New York [u.a.]},
      publisher    = {Springer},
      reportid     = {FZJ-2015-03625},
      pages        = {1903 - 1910},
      year         = {2012},
      abstract     = {Identifying the key factor(s) governing the overall protein
                      charge is crucial for the interpretation of
                      electrospray-ionization mass spectrometry data. Current
                      hypotheses invoke different principles for folded and
                      unfolded proteins. Here, first we investigate the gas-phase
                      structure and energetics of several proteins of variable
                      size and different folds. The conformer and protomer space
                      of these proteins ions is explored exhaustively by hybrid
                      Monte-Carlo/molecular dynamics calculations, allowing for
                      zwitterionic states. From these calculations, the apparent
                      gas-phase basicity of desolvated protein ions turns out to
                      be the unifying trait dictating protein ionization by
                      electrospray. Next, we develop a simple, general,
                      adjustable-parameter-free model for the potential energy
                      function of proteins. The model is capable to predict with
                      remarkable accuracy the experimental charge of folded
                      proteins and its well-known correlation with the square root
                      of protein mass.},
      cin          = {GRS / IAS-5},
      ddc          = {530},
      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:000309941700008},
      doi          = {10.1007/s13361-012-0449-0},
      url          = {https://juser.fz-juelich.de/record/201320},
}