• We are sorry, but NCBI web applications do not support your browser and may not function properly. More information
Logo of biophysjLink to Publisher's site
Biophys J. Aug 2001; 81(2): 725–736.
PMCID: PMC1301549

Mesoscopic simulation of cell membrane damage, morphology change and rupture by nonionic surfactants.


A new simulation method, dissipative particle dynamics, is applied to model biological membranes. In this method, several atoms are united into a single simulation particle. The solubility and compressibility of the various liquid components are reproduced by the simulation model. When applied to a bilayer of phosphatidylethanolamine, the membrane structure obtained matches quantitatively with full atomistic simulations and with experiments reported in the literature. The method is applied to investigate the cause of cell death when bacteria are exposed to nonionic surfactants. Mixed bilayers of lipid and nonionic surfactant were studied, and the diffusion of water through the bilayer was monitored. Small transient holes are seen to appear at 40% mole-fraction C(9)E(8), which become permanent holes between 60 and 70% surfactant. When C(12)E(6) is applied, permanent holes only arise at 90% mole-fraction surfactant. Some simulations have been carried out to determine the rupture properties of mixed bilayers of phosphatidylethanolamine and C(12)E(6). These simulations indicate that the area of a pure lipid bilayer can be increased by a factor 2. The inclusion of surfactant considerably reduces both the extensibility and the maximum stress that the bilayer can withstand. This may explain why dividing cells are more at risk than static cells.

Full Text

The Full Text of this article is available as a PDF (232K).

Selected References

These references are in PubMed. This may not be the complete list of references from this article.
  • Bechinger B. Structure and functions of channel-forming peptides: magainins, cecropins, melittin and alamethicin. J Membr Biol. 1997 Apr 1;156(3):197–211. [PubMed]
  • Biggin PC, Breed J, Son HS, Sansom MS. Simulation studies of alamethicin-bilayer interactions. Biophys J. 1997 Feb;72(2 Pt 1):627–636. [PMC free article] [PubMed]
  • Breed J, Biggin PC, Kerr ID, Smart OS, Sansom MS. Alamethicin channels - modelling via restrained molecular dynamics simulations. Biochim Biophys Acta. 1997 Apr 26;1325(2):235–249. [PubMed]
  • Español P. Hydrodynamics from dissipative particle dynamics. Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1995 Aug;52(2):1734–1742. [PubMed]
  • Feller SE, Pastor RW. On simulating lipid bilayers with an applied surface tension: periodic boundary conditions and undulations. Biophys J. 1996 Sep;71(3):1350–1355. [PMC free article] [PubMed]
  • Forrest LR, Sansom MS. Membrane simulations: bigger and better? Curr Opin Struct Biol. 2000 Apr;10(2):174–181. [PubMed]
  • Kondo T, Tomizawa M. Hemolysis by nonionic surface-active agents. J Pharm Sci. 1968 Jul;57(7):1246–1248. [PubMed]
  • Lindahl E, Edholm O. Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations. Biophys J. 2000 Jul;79(1):426–433. [PMC free article] [PubMed]
  • Nagle JF, Tristram-Nagle S. Structure of lipid bilayers. Biochim Biophys Acta. 2000 Nov 10;1469(3):159–195. [PMC free article] [PubMed]
  • Nagle JF, Wiener MC. Structure of fully hydrated bilayer dispersions. Biochim Biophys Acta. 1988 Jul 7;942(1):1–10. [PubMed]
  • Schlieper P, De Robertis E. Triton X-100 as a channel-forming substance in artificial lipid bilayer membranes. Arch Biochem Biophys. 1977 Nov;184(1):204–208. [PubMed]
  • ten Wolde PR, Frenkel D. Enhancement of protein crystal nucleation by critical density fluctuations. Science. 1997 Sep 26;277(5334):1975–1978. [PubMed]
  • Tieleman DP, Berendsen HJ, Sansom MS. Surface binding of alamethicin stabilizes its helical structure: molecular dynamics simulations. Biophys J. 1999 Jun;76(6):3186–3191. [PMC free article] [PubMed]
  • Tieleman DP, Marrink SJ, Berendsen HJ. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems. Biochim Biophys Acta. 1997 Nov 21;1331(3):235–270. [PubMed]
  • Wiener MC, White SH. Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. II. Distribution and packing of terminal methyl groups. Biophys J. 1992 Feb;61(2):428–433. [PMC free article] [PubMed]
  • Wiener MC, White SH. Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. III. Complete structure. Biophys J. 1992 Feb;61(2):434–447. [PMC free article] [PubMed]

Articles from Biophysical Journal are provided here courtesy of The Biophysical Society


Related citations in PubMed

See reviews...See all...

Cited by other articles in PMC

See all...


  • Compound
    PubChem Compound links
  • PubMed
    PubMed citations for these articles
  • Substance
    PubChem Substance links

Recent Activity

Your browsing activity is empty.

Activity recording is turned off.

Turn recording back on

See more...