Mesoscopic simulation of cell membrane damage, morphology change and rupture by nonionic surfactants.
By R. D. Groot, K. Rabone. Biophysical Journal, 2001
875 citations recorded by the source corpus.
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.
Subfields: Molecular Biology, Organic Chemistry
View Paper: https://www.semanticscholar.org/paper/3cb370b83bcf0079f38e0b53ed46e090aac83856
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Citations in the corpus
- DISSIPATIVE PARTICLE DYNAMICS: INTRODUCTION, METHODOLOGY AND COMPLEX FLUID APPLICATIONS - A REVIEW (2009, methodology): “…in the solution, they related the DPD parameters to the χ-parameters in Flory-Huggins theory for polymers, and subsequently obtained the relation between the χ-parameters and the repulsion parameters for unequal particles, [Groot and Warren, 1997; Groot and Rabone, 2001; Keaveny et al., 2005].”
- Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites (2013, methodology): “The coarse-grained simulations in this paper are based on DPD, which is a Lagrangian method derived from coarse graining of molecular dynamics (51) widely used as a mesoscopic simulation method for biomembrane systems (52–55).”
- Thermodynamic consistency in dissipative particle dynamics simulations of strongly nonideal liquids and liquid mixtures (2002, methodology): “The method has proven to be useful in the study of the dynamical properties of a wide variety of systems, including colloidal suspensions [10, 11], dilute polymer solutions [12], block-copolymer melts [13, 14], surfactants [15, 16], and biological membranes [17, 18].”