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Thermal Fragmentation of the Doubly Protonated Tripeptide, TIK(H+)2

This study is part of a collaboration with the Riccardo Spezia research group at CNRS, University of Evry, France. TIK(H+)2 is randomly vibrationally excited at temperatures of 1250-2500 K. The primary motivation for this work is to obtain the fragmentation pathways with random excitation to compare with the pathways found with nonrandom excitation by collision induced dissociation (CID). The simulations were performed by direct dynamics using the RM1 semiemperical electronic structure theory. The software package VENUS-MOPAC was used. The fragmentation pathways are numbered as in J. Phys. Chem. A 120, 8211 (2016).

Primary structure of TIK(H+)2 and corresponding fragmentation nomenclature of Roepstorff and Fohlman.

Trajectories Animated

  Backbone Fragmentation:

  Side Chain Fragmentation: