Plasma-induced destruction of bacterial cell wall components: A reactive molecular dynamics simulation

Maksudbek Yusupov, Annemie Bogaerts, Stijn Huygh, Ramses Snoeckx, Adri C.T. Van Duin, Erik C. Neyts

Research output: Contribution to journalArticlepeer-review

137 Scopus citations


Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O 2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H 2O2 can break structurally important bonds of peptidoglycan (i.e., C-O, C-N, or C-C bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.

Original languageEnglish (US)
Pages (from-to)5993-5998
Number of pages6
JournalJournal of Physical Chemistry C
Issue number11
StatePublished - Mar 21 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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