Inactivation of the endotoxic biomolecule lipid a by oxygen plasma species: A reactive molecular dynamics study

Maksudbek Yusupov; Erik C. Neyts; Christof C. Verlackt; Umedjon Khalilov; Adri C.T. Van Duin; Annemie Bogaerts

doi:10.1002/ppap.201400064

Inactivation of the endotoxic biomolecule lipid a by oxygen plasma species: A reactive molecular dynamics study

Maksudbek Yusupov
, Erik C. Neyts
, Christof C. Verlackt
, Umedjon Khalilov
, Adri C.T. Van Duin
, Annemie Bogaerts

Research output: Contribution to journal › Article › peer-review

53 Scopus citations

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 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.

Original language	English (US)
Pages (from-to)	162-171
Number of pages	10
Journal	Plasma Processes and Polymers
Volume	12
Issue number	2
DOIs	https://doi.org/10.1002/ppap.201400064
State	Published - Feb 1 2015

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Polymers and Plastics

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10.1002/ppap.201400064

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title = "Inactivation of the endotoxic biomolecule lipid a by oxygen plasma species: A reactive molecular dynamics study",

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 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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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

PY - 2015/2/1

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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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IS - 2

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Inactivation of the endotoxic biomolecule lipid a by oxygen plasma species: A reactive molecular dynamics study

Abstract

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