Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: A reactive molecular dynamics investigation for plasma medicine

Journal of Physics D: Applied Physics

Volumn 46, Issue 39, 2013, Pages

  Van Der Paal, Jonas ^a   Aernouts, Stefaan ^a   Van Duin, Adri C T ^b   Neyts, Erik C ^a   Bogaerts, Annemie ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONJUGATED DOUBLE BONDS; ELEMENTARY PROCESS; FREE FATTY ACID; LINOLENIC ACIDS; LIPID COMPOSITION; PLASMA MEDICINES; REACTIVE MOLECULAR DYNAMICS; SIMPLE MODELING;

FATTY ACIDS; FREE RADICALS; LIPIDS;

MOLECULAR DYNAMICS;

EID: 84884679834     PISSN: 00223727     EISSN: 13616463     Source Type: Journal    
DOI: 10.1088/0022-3727/46/39/395201     Document Type: Article

References (29)

1. Iza F, Kim G J, Lee S M, Lee J K, Walsh J L, Zhang Y T and Kong M G 2008 Microplasmas: sources, particle kinetics, and biomedical applications Plasma Process. Polym. 5 322-44
2. Ehlbeck J, Schnabel U, Polak M, Winter J, von Woedtke Th, Brandenburg R, von dem Hagen T and Weltmann K D 2011 Low temperature atmospheric pressure plasma sources for microbial decontamination J. Phys. D: Appl. Phys. 44 013002
3. Ostrikov K, Neyts E C and Meyyappan M 2013 Plasma nanoscience: from nano-solids in plasmas to nano-plasmas in solids Adv. Phys. 62 113-224
4. Fridman G, Friedman G, Gutsol A, Shekter A B, Vasilets V N and Fridman A 2008 Applied plasma medicine Plasma Process. Polym. 5 503-33
5. Kong M G, Kroesen G, Morfill G, Nosenko T, Shimizu T, van Dijk J and Zimmermann J L 2009 Plasma medicine: an introductory review New J. Phys. 11 115012
6. Graves D B 2012 The emerging role of reactive oxygen and nitrogen species in redox biology and some implications for plasma applications to medicine and biology J. Phys. D: Appl. Phys. 45 263001
7. Babaeva N Y, Ning N, Graves D B and Kushner M J 2012 Ion activation energy delivered to wounds by atmospheric pressure dielectric-barrier discharges: sputtering of lipid-like surfaces J. Phys. D: Appl. Phys. 45 115203
8. Abolfath R M, van Duin A C T and Brabec T 2011 Reactive molecular dynamics study on the first steps of DNA damage by free hydroxyl radicals J. Phys. Chem. A 115 11045-9
9. Yusupov M, Neyts E C, Khalilov U, Snoeckx R, van Duin A C T and Bogaerts A 2012 Atomic scale simulations of plasma species interacting with bacterial cell walls New J. Phys. 14 093043
10. Yusupov M, Bogaerts A, Huygh S, Snoeckx R, van Duin A C T and Neyts E C 2013 Plasma-induced destruction of bacterial cell wall components: a reactive molecular dynamics simulation J. Phys. Chem. C 117 5993-8
11. Catalá A 2010 A synopsis of the process of lipid peroxidation since the discovery of the essential fatty acids Biochem. Biophys. Res. Commun. 399 318-23
12. Pamplona R 2011 Advanced lipoxidation end-products Chem.-Biol. Interact. 192 15-20
13. Marschewski M, Hirschberg J, Omairi T, Viol W, Emmert S and Maus-Friedrichs W 2012 Electron spectroscopy analysis of the human skin barrier: cold atmospheric plasma-induces changes in lipid composition Exp. Dermatol. 21 921-5
14. Jungersted J M, Hellgren L I, Jemec G B E and Agner T 2008 Lipids and skin barrier function - a clinical perspective Contact Dermititis 58 255-62 (Pubitemid 351537624)
15. Behavior of reactive oxygen species in a liquid layer in preparation
16. Cornell W D, Cieplak P, Bayly C I, Gould I R, Merz K M, Ferguson D M, Spellmeyer D C, Fox T, Caldwell J W and Kollman P A 1995 A second generation force field for the simulation of proteins, nucleic acids, and organic molecules J. Am. Chem. Soc. 117 5179-97
17. Brooks B R, Bruccoleri R E, Olafson B D, States D J, Swaminathan S and Karplus M 1983 CHARMM: A program for macromolecular energy, minimization, and dynamics calculations J. Comput. Chem. 4 187-217
18. Scott W R P, Huenenberger P H, Tironi I G, Mark A E, Billeter S R, Fennen J, Torda A E, Huber T, Krueger P and van Gunsteren W F 1999 The GROMOS biomolecular simulation program package J. Phys. Chem. A 103 3596-607 (Pubitemid 129570863)
19. van Duin A C T, Dasgupta S, Lorant F and Goddard W A III 2001 ReaxFF: a reactive force field for hydrocarbons J. Phys. Chem. A 105 9396-409
20. Khalilov U, Pourtois G, van Duin A C T and Neyts E C 2012 Self-limiting oxidation in small-diameter Si nanowires Chem. Mater. 24 2141-7
21. Neyts E C, Ostrikov K, Han Z J, Kumar S, van Duin A C T and Bogaerts A 2013 Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment Phys. Rev. Lett. 110 065501
22. Mueller J E, van Duin A C T and Goddard W A III 2010 Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition J. Phys. Chem. C 114 5675-85
23. Valentini P, Schwartzentruber T E and Cozmuta I 2010 Molecular dynamics simulation of O sticking on Pt (1 1 1) using the ab initio based ReaxFF reactive force field J. Chem. Phys. 133 084703
24. Monti S, van Duin A C T, Kim S and Barone V 2012 Exploration of the conformational and reactive dynamics of glycine and diglycine on TiO2: computational investigations in the gas phase and in solution J. Phys. Chem. C 116 5141-50
25. Rahaman O, van Duin A C T, Goddard W A III and Doren D J 2011 Development of a Reaxff reactive force field for glycine and application to solvent effect and tautomerization J. Phys. Chem. B 115 249-61
26. Bussi G, Donadio D and Parrinello M 2007 Canonical sampling trough velocity rescaling J. Chem. Phys. 126 014101 (Pubitemid 46068390)
27. Lampe M A, Burlingame A L, Whitney J, Williams M L, Brown B E, Roitman E and Elias P M 1983 Human stratum corneum lipids: characterization and regional variations J. Lipid Res. 24 120-30 (Pubitemid 13080345)
28. Shibuta Y and Maruyama S 2007 A molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes Chem. Phys. Lett. 437 218-23 (Pubitemid 46428234)
29. Bouwstra J A, Gooris G S, Bras W and Downing D T 1995 Lipid organization in pig stratum J. Lipid Res. 36 685-95