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@ARTICLE{Li:829373,
      author       = {Li, Jinyu and Lyu, Wenping and Rossetti, Giulia and
                      Konijnenberg, Albert and Natalello, Antonino and Ippoliti,
                      Emiliano and Orozco, Modesto and Sobott, Frank and Grandori,
                      Rita and Carloni, Paolo},
      title        = {{P}roton {D}ynamics in {P}rotein {M}ass {S}pectrometry},
      journal      = {The journal of physical chemistry letters},
      volume       = {8},
      number       = {6},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2017-03086},
      pages        = {1105 - 1112},
      year         = {2017},
      abstract     = {Native electrospray ionization/ion mobility-mass
                      spectrometry (ESI/IM-MS) allows an accurate determination of
                      low-resolution structural features of proteins. Yet, the
                      presence of proton dynamics, observed already by us for DNA
                      in the gas phase, and its impact on protein structural
                      determinants, have not been investigated so far. Here, we
                      address this issue by a multistep simulation strategy on a
                      pharmacologically relevant peptide, the N-terminal residues
                      of amyloid-β peptide (Aβ(1–16)). Our calculations
                      reproduce the experimental maximum charge state from ESI-MS
                      and are also in fair agreement with collision cross section
                      (CCS) data measured here by ESI/IM-MS. Although the main
                      structural features are preserved, subtle conformational
                      changes do take place in the first ∼0.1 ms of dynamics. In
                      addition, intramolecular proton dynamics processes occur on
                      the picosecond-time scale in the gas phase as emerging from
                      quantum mechanics/molecular mechanics (QM/MM) simulations at
                      the B3LYP level of theory. We conclude that proton transfer
                      phenomena do occur frequently during fly time in ESI-MS
                      experiments (typically on the millisecond time scale).
                      However, the structural changes associated with the process
                      do not significantly affect the structural determinants.},
      cin          = {IAS-5 / INM-9 / JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {574 - Theory, modelling and simulation (POF3-574) / 511 -
                      Computational Science and Mathematical Methods (POF3-511)},
      pid          = {G:(DE-HGF)POF3-574 / G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000396975600001},
      pubmed       = {pmid:28207277},
      doi          = {10.1021/acs.jpclett.7b00127},
      url          = {https://juser.fz-juelich.de/record/829373},
}