Fragmentation network of doubly charged methionine: Interpretation using graph theory.
The fragmentation of doubly charged gas-phase methionine (HO2CCH(NH2)CH2CH2SCH3) is systematically studied using the self-consistent charge density functional tight-binding molecular dynamics (MD) simulation method. We applied graph theory to analyze the large number of the calculated MD trajectories, which appears to be a highly effective and convenient means of extracting versatile information from the large data. The present theoretical results strongly concur with the earlier studied experimental ones. Essentially, the dication dissociates into acidic group CO2H and basic group C4NSH10. The former may carry a single or no charge and stays intact in most cases, whereas the latter may hold either a single or a double charge and tends to dissociate into smaller fragments. The decay of the basic group is observed to follow the Arrhenius law. The dissociation pathways to CO2H and C4NSH10 and subsequent fragmentations are also supported by ab initio calculations.
Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland.
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DT
Ha
Department of Chemistry, Graduate School of Science, Tohoku University, 980-8578 Sendai, Japan.
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K
Yamazaki
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
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Y
Wang
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
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M
Alcamí
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan.
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S
Maeda
Department of Chemistry, Graduate School of Science, Tohoku University, 980-8578 Sendai, Japan.
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H
Kono
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
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F
Martín
Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland.
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E
Kukk
D055641:Mathematical Concepts; D008715:Methionine / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013223:Statistics as Topic
D008715:Methionine