Dissociation Dynamics of Molecular Triglycine Radical Cations

This work aims to better our understanding of the dissociation dynamics of peptide radical cations upon collisional activations in the gas phase. In the dissociations of a peptide ion, formation of a proton-bound dimer between the two incipient fragments is commonplace. Their formation dynamics will be theoretically examined by employing density functional theory molecular dynamics simulations. The simplest triglycine radical cations with the radical centered at the alpha-carbon of different glycine residues will be studied as prototypical examples. The stability of the proton-bound dimers against structural rearrangements and dissociations at finite temperatures will also be examined by DFT-MD methods.