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Thermal dissociation of tripeptide ion
Side Chain fragmentation
Side Chain fragmentation
Side Chain Fragmentation
Homolytic C-C bond rupture
J. Phys. Chem. A 2016, 120, 8211-8227
"Classical direct dynamics simulations were performed using VENUS/MOPAC, with the RM1 and AM1 semiempirical electronic structure theory as implemented in MOPAC, to study the unimolecular dissociation of the TIK(H+)2 tripeptide. Ensembles of trajectories were randomly excited at temperatures of 1250, 1500, 2000, and 2500 K, corresponding to classical energies in the 1778−3556 kJ/mol range. Temperature effect on primary fragmentation athways were studied. "
"Classical direct dynamics simulations were performed using VENUS/MOPAC, with the RM1 and AM1 semiempirical electronic structure theory as implemented in MOPAC, to study the unimolecular dissociation of the TIK(H+)2 tripeptide. Ensembles of trajectories were randomly excited at temperatures of 1250, 1500, 2000, and 2500 K, corresponding to classical energies in the 1778−3556 kJ/mol range. Temperature effect on primary fragmentation athways were studied. "