Modelling of the gas-phase phosphate group loss and rearrangement in phosphorylated peptides.

@article{Roman2011ModellingOT,
  title={Modelling of the gas-phase phosphate group loss and rearrangement in phosphorylated peptides.},
  author={Marko Ro{\vz}man},
  journal={Journal of mass spectrometry : JMS},
  year={2011},
  volume={46 9},
  pages={949-55}
}
The gas-phase dissociation of phosphorylated peptides was modelled using a combination of quantum mechanics and the Rice-Ramsperger-Kassel-Marcus theory. Potential energy surfaces and unimolecular reaction rates for several low-energy fragmentation and rearrangement pathways were estimated, and a general mechanism was proposed. The neutral loss of the phosphoric acid was mainly an outcome of the intramolecular nucleophilic substitution mechanism. The mechanism involves a nucleophilic attack of… CONTINUE READING
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