TY - JOUR
T1 - Inactivation of the endotoxic biomolecule lipid a by oxygen plasma species
T2 - A reactive molecular dynamics study
AU - Yusupov, Maksudbek
AU - Neyts, Erik C.
AU - Verlackt, Christof C.
AU - Khalilov, Umedjon
AU - Van Duin, Adri C.T.
AU - Bogaerts, Annemie
N1 - Publisher Copyright:
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2015/2/1
Y1 - 2015/2/1
N2 - 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 gramnegative bacterium Escherichia coli . It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. A clear difference is observed in the bond breaking 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.
AB - 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 gramnegative bacterium Escherichia coli . It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. A clear difference is observed in the bond breaking 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.
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U2 - 10.1002/ppap.201400064
DO - 10.1002/ppap.201400064
M3 - Article
AN - SCOPUS:84924069084
SN - 1612-8850
VL - 12
SP - 162
EP - 171
JO - Plasma Processes and Polymers
JF - Plasma Processes and Polymers
IS - 2
ER -