Proton mobility in protonated peptides: a joint molecular orbital and RRKM study.

@article{Csonka2000ProtonMI,
  title={Proton mobility in protonated peptides: a joint molecular orbital and RRKM study.},
  author={Istv{\'a}n P{\'a}l Csonka and B{\'e}la Paizs and Gy{\"o}rgy Lendvay and S{\'a}ndor Suhai},
  journal={Rapid communications in mass spectrometry : RCM},
  year={2000},
  volume={14 6},
  pages={
          417-31
        }
}
The mobile proton model was critically evaluated by using purely theoretical models which include quantum mechanical calculations to determine stationary points on the potential energy surface (PES) of a model compound, and Rice-Ramsperger-Kassel-Marcus (RRKM) calculations to determine the rate constants of various processes (conformational changes, proton transfer reactions) which occur during mass analysis of protonated peptides. Extensive mapping of the PES of protonated N-formylglycinamide… CONTINUE READING
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