Title
Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Weinheim ,
Subject
Physics
Chemistry
Source (journal)
Plasma processes and polymers. - Weinheim
Volume/pages
12(2015) :2 , p. 162-171
ISSN
1612-8850
ISI
000350275400005
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations.
E-info
https://repository.uantwerpen.be/docman/iruaauth/81a502/418d57f624e.pdf
Full text (open access)
https://repository.uantwerpen.be/docman/irua/6f05ed/9563.pdf
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