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

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

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

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
Volume117
Issue number11
DOIs
StatePublished - Mar 21 2013

Fingerprint

destruction
Molecular dynamics
Cells
molecular dynamics
Plasmas
Computer simulation
Peptidoglycan
Beam plasma interactions
simulation
Disinfection
Atmospheric pressure
atmospheric pressure
interactions
cells

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Yusupov, Maksudbek ; Bogaerts, Annemie ; Huygh, Stijn ; Snoeckx, Ramses ; Van Duin, Adri ; Neyts, Erik C. / Plasma-induced destruction of bacterial cell wall components : A reactive molecular dynamics simulation. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 11. pp. 5993-5998.
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Plasma-induced destruction of bacterial cell wall components : A reactive molecular dynamics simulation. / Yusupov, Maksudbek; Bogaerts, Annemie; Huygh, Stijn; Snoeckx, Ramses; Van Duin, Adri; Neyts, Erik C.

In: Journal of Physical Chemistry C, Vol. 117, No. 11, 21.03.2013, p. 5993-5998.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Plasma-induced destruction of bacterial cell wall components

T2 - A reactive molecular dynamics simulation

AU - Yusupov, Maksudbek

AU - Bogaerts, Annemie

AU - Huygh, Stijn

AU - Snoeckx, Ramses

AU - Van Duin, Adri

AU - Neyts, Erik C.

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AB - 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.

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