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 trajectorie...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2016-09, Vol.145 (9), p.094302-094302
Main Authors: Ha, D. T., Yamazaki, K., Wang, Y., Alcamí, M., Maeda, S., Kono, H., Martín, F., Kukk, E.
Format: Article
Language:English
Subjects:
Charge density
Fragmentation
Graph theory
Mathematical analysis
Mathematical Concepts
Methionine
Methionine - chemistry
Molecular dynamics
Molecular Dynamics Simulation
Physics
Statistics as Topic
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4962061