Understanding how glutamine and other amino acids degenerate is critical to being able to understand and detect various diseases.  The loss of water and carbon monoxide is one of the primary channels of fragmentation of protonated glutamine, as determined via mass spectrometry.  The goal of this research is to find the step-by-step reaction mechanism for the fragmentation of protonated glutamine using the quantum mechanical calculation software Gaussian, accessed through the Center for High Performance Computing at the University of Utah.  The mechanism pathway was found using potential energy scans at the B3LYP/6-31G(d) level, in addition to geometry optimizations and transition state calculations at the B3LYP/6-311+G(d,p) level. The relative energy (corrected for zero point energy) for the rate limiting transition state for the loss of water and carbon monoxide was determined to be 163 kJ/mol, in good agreement with guided ion beam tandem mass spectrometry data.  Future research will involve determining mechanisms for secondary dissociation pathways.

Mechanism of H2O and CO loss from protonated glutamine

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.