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. 2002 Mar;82(3):1226–1238. doi: 10.1016/S0006-3495(02)75479-9

Calculating the bulk modulus for a lipid bilayer with nonequilibrium molecular dynamics simulation.

Gary Ayton 1, Alexander M Smondyrev 1, Scott G Bardenhagen 1, Patrick McMurtry 1, Gregory A Voth 1
PMCID: PMC1301926  PMID: 11867440

Abstract

Nonequilibrium molecular dynamics (NEMD) computer simulations are used to calculated the bulk modulus for a dimyristoylphosphatidylcholine bilayer. A methodology is developed whereby NEMD can be effectively used to calculate material properties for complex systems that undergo long time-scale conformational changes. It is found that the bulk modulus upon expansion from a zero stress state agrees well with experimental estimates. However, it is also found that the modulus upon contraction from a zero stress state is larger. From a molecular perspective, it is possible to explain this phenomena by examining the molecular origins of the pressure response. The finding that the two moduli are not equal upon compression and expansion is in apparent contradiction to osmotic stress experiments where the area modulus was found to be the same upon expansion and contraction. This issue is addressed.

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Selected References

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  1. Essmann U., Berkowitz M. L. Dynamical properties of phospholipid bilayers from computer simulation. Biophys J. 1999 Apr;76(4):2081–2089. doi: 10.1016/S0006-3495(99)77364-9. [DOI] [PMC free article] [PubMed] [Google Scholar]
  2. Feller S. E., Pastor R. W. Length scales of lipid dynamics and molecular dynamics. Pac Symp Biocomput. 1997:142–150. [PubMed] [Google Scholar]
  3. Feller S. E., Pastor R. W. On simulating lipid bilayers with an applied surface tension: periodic boundary conditions and undulations. Biophys J. 1996 Sep;71(3):1350–1355. doi: 10.1016/S0006-3495(96)79337-2. [DOI] [PMC free article] [PubMed] [Google Scholar]
  4. Forrest L. R., Sansom M. S. Membrane simulations: bigger and better? Curr Opin Struct Biol. 2000 Apr;10(2):174–181. doi: 10.1016/s0959-440x(00)00066-x. [DOI] [PubMed] [Google Scholar]
  5. Hallett F. R., Marsh J., Nickel B. G., Wood J. M. Mechanical properties of vesicles. II. A model for osmotic swelling and lysis. Biophys J. 1993 Feb;64(2):435–442. doi: 10.1016/S0006-3495(93)81384-5. [DOI] [PMC free article] [PubMed] [Google Scholar]
  6. Hoover WG. Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A Gen Phys. 1985 Mar;31(3):1695–1697. doi: 10.1103/physreva.31.1695. [DOI] [PubMed] [Google Scholar]
  7. Koenig B. W., Strey H. H., Gawrisch K. Membrane lateral compressibility determined by NMR and x-ray diffraction: effect of acyl chain polyunsaturation. Biophys J. 1997 Oct;73(4):1954–1966. doi: 10.1016/S0006-3495(97)78226-2. [DOI] [PMC free article] [PubMed] [Google Scholar]
  8. Kwok R., Evans E. Thermoelasticity of large lecithin bilayer vesicles. Biophys J. 1981 Sep;35(3):637–652. doi: 10.1016/S0006-3495(81)84817-5. [DOI] [PMC free article] [PubMed] [Google Scholar]
  9. Mui B. L., Cullis P. R., Evans E. A., Madden T. D. Osmotic properties of large unilamellar vesicles prepared by extrusion. Biophys J. 1993 Feb;64(2):443–453. doi: 10.1016/S0006-3495(93)81385-7. [DOI] [PMC free article] [PubMed] [Google Scholar]
  10. Needham D., Nunn R. S. Elastic deformation and failure of lipid bilayer membranes containing cholesterol. Biophys J. 1990 Oct;58(4):997–1009. doi: 10.1016/S0006-3495(90)82444-9. [DOI] [PMC free article] [PubMed] [Google Scholar]
  11. Olbrich K., Rawicz W., Needham D., Evans E. Water permeability and mechanical strength of polyunsaturated lipid bilayers. Biophys J. 2000 Jul;79(1):321–327. doi: 10.1016/S0006-3495(00)76294-1. [DOI] [PMC free article] [PubMed] [Google Scholar]
  12. Pralle A., Keller P., Florin E. L., Simons K., Hörber J. K. Sphingolipid-cholesterol rafts diffuse as small entities in the plasma membrane of mammalian cells. J Cell Biol. 2000 Mar 6;148(5):997–1008. doi: 10.1083/jcb.148.5.997. [DOI] [PMC free article] [PubMed] [Google Scholar]
  13. Rawicz W., Olbrich K. C., McIntosh T., Needham D., Evans E. Effect of chain length and unsaturation on elasticity of lipid bilayers. Biophys J. 2000 Jul;79(1):328–339. doi: 10.1016/S0006-3495(00)76295-3. [DOI] [PMC free article] [PubMed] [Google Scholar]
  14. Sagui C., Darden T. A. Molecular dynamics simulations of biomolecules: long-range electrostatic effects. Annu Rev Biophys Biomol Struct. 1999;28:155–179. doi: 10.1146/annurev.biophys.28.1.155. [DOI] [PubMed] [Google Scholar]
  15. Schneider M. B., Jenkins J. T., Webb W. W. Thermal fluctuations of large cylindrical phospholipid vesicles. Biophys J. 1984 May;45(5):891–899. doi: 10.1016/S0006-3495(84)84235-6. [DOI] [PMC free article] [PubMed] [Google Scholar]
  16. Simons K., Ikonen E. Functional rafts in cell membranes. Nature. 1997 Jun 5;387(6633):569–572. doi: 10.1038/42408. [DOI] [PubMed] [Google Scholar]
  17. Tieleman D. P., Marrink S. J., Berendsen H. J. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems. Biochim Biophys Acta. 1997 Nov 21;1331(3):235–270. doi: 10.1016/s0304-4157(97)00008-7. [DOI] [PubMed] [Google Scholar]
  18. Venable R. M., Zhang Y., Hardy B. J., Pastor R. W. Molecular dynamics simulations of a lipid bilayer and of hexadecane: an investigation of membrane fluidity. Science. 1993 Oct 8;262(5131):223–226. doi: 10.1126/science.8211140. [DOI] [PubMed] [Google Scholar]

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