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 journalArticlepeer-review

18 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 languageEnglish (US)
Pages (from-to)162-171
Number of pages10
JournalPlasma Processes and Polymers
Volume12
Issue number2
DOIs
StatePublished - Feb 1 2015

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Polymers and Plastics

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