A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Fragmentation network of doubly charged methionine: Interpretation using graph theory
Tekijät: Ha DT, Yamazaki K, Wang Y, Alcami M, Maeda S, Kono H, Martin F, Kukk E
Kustantaja: AMER INST PHYSICS
Julkaisuvuosi: 2016
Journal: Journal of Chemical Physics
Tietokannassa oleva lehden nimi: JOURNAL OF CHEMICAL PHYSICS
Lehden akronyymi: J CHEM PHYS
Artikkelin numero: ARTN 094302
Vuosikerta: 145
Numero: 9
Sivujen määrä: 9
ISSN: 0021-9606
DOI: https://doi.org/10.1063/1.4962061
Tiivistelmä
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. Published by AIP Publishing.
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. Published by AIP Publishing.
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