The early life of a peptide cation-radical. Ground and excited-state trajectories of electron-based peptide dissociations during the first 330 femtoseconds.

@article{Moss2012TheEL,
  title={The early life of a peptide cation-radical. Ground and excited-state trajectories of electron-based peptide dissociations during the first 330 femtoseconds.},
  author={Christopher L. Moss and Wenkel Liang and Xiaosong Li and Franti{\vs}ek Ture{\vc}ek},
  journal={Journal of the American Society for Mass Spectrometry},
  year={2012},
  volume={23 3},
  pages={446-59}
}
We report a new approach to investigating the mechanisms of fast peptide cation-radical dissociations based on an analysis of time-resolved reaction progress by Ehrenfest dynamics, as applied to an Ala-Arg cation-radical model system. Calculations of stationary points on the ground electronic state that were carried out with effective CCSD(T)/6-311++G(3df,2p) could not explain the experimental branching ratios for loss of a hydrogen atom, ammonia, and N-C(α) bond dissociation in (AR + 2H… CONTINUE READING
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