Statistical Mechanics and Monte Carlo Studies of Lipid Membranes

  • H. Larry Scott


Over the past 25 years or so experimental studies of lipid bilayer membranes have progressed to the point at which a wealth of data are available from a large variety of experimental measurements. In particular, NMR experiments (Bloom et al, 1991; Brown et al, 1983; Seelig, 1977), X-ray experiments (Mcintosh 1990; Tristram-Nagle et al, 1993), and infrared spectroscopic experiments (Mendelsohn and Senak, 1993) yield data that are related directly to structures and interactions at the molecular level. To aid in the interpretation of this data, and to gain a more complete understanding of lipid bilayers at the molecular level, the next step is to construct theoretical models. To be of use, a theoretical model must be consistent with the data and must contain all of the important atomic level properties as determined from experiment. Ideally, the model will have predictive capabilities. That is, the input to the model will be entirely based upon atomic level properties of the constituent molecules which are independently determined. Then, observable properties of the model will be calculated by the methods of statistical mechanics or from direct computer simulation. Lastly, calculated properties (predictions) of the model will be compared with experimental measurements. Unfortunately, this process is not often so simple in practice. Theoretical models with molecular or atomic level detail are generally too complex to be solved analytically.


Lipid Bilayer Monte Carlo Monte Carlo Simulation Monte CARLO Study Lipid Chain 
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  1. Allen MP, Tildesley D (1987): Computer Simulation of Liquids. New York, NY: Oxford University PressGoogle Scholar
  2. Baxter RJ (1982): Exactly Solved Models in Statistical Mechanics. San Diego, CA: Academic PressGoogle Scholar
  3. Binder K (1986): Monte Carlo Methods in Statistical Physics, 2nd ed. Binder K, ed. Berlin: Springer-VerlagCrossRefGoogle Scholar
  4. Bloom M, Evans E, Mouritsen O (1991): Physical properties of the fluid lipid bilayer component of cell membranes: A perspective. Q Rev Biophys 24:293–397PubMedCrossRefGoogle Scholar
  5. Brown MF, Ribeiro AA, Williams GD (1983): New view of lipid bilayer dynamics from 2H and 13C NMR relaxation time measurements. Proc Nat Acad Sci USA 80:4325–4329PubMedCrossRefGoogle Scholar
  6. Caille A, Pink DA, de Verteuil F, Zuckermann MJ (1980): Theoretical models for quasi-two-dimensional mesomorphic monolayers and membrane bilayers. Can J Phys 58:581–611CrossRefGoogle Scholar
  7. Copeland BR, McConnell HM (1980): The rippled structure in bilayer membranes of phosphatidylcholine and binary mixtures of phosphatidylcholine and cholesterol. Biochim Biophys Acta 599:95–109PubMedCrossRefGoogle Scholar
  8. Curro JG (1974): Computer simulation of multiple chain systems—The effect of density on the average chain dimensions. J Chem Phys 61:1203–1207CrossRefGoogle Scholar
  9. Fichtorn KA, Weinberg WH (1991): Theoretical foundations of dynamical Monte Carlo simulations. J Chem Phys 95:1090–1096CrossRefGoogle Scholar
  10. Hauser H, Pascher I, Pearson I, Sundeil S (1981): Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine. Biochim Biophys Acta 650:21–51PubMedGoogle Scholar
  11. Hicks A, Dinda M, Singer MA (1987): The ripple phase of phosphatidylcholines: Effect of chain length and cholesterol. Biochim Biophys Acta 903:177–185PubMedCrossRefGoogle Scholar
  12. Kang HC, Weinberg WH (1989): Dynamic Monte Carlo with a proper energy barrier: Surface diffusion and two-dimensional domain ordering. J Chem Phys 90:2824–2830CrossRefGoogle Scholar
  13. Mcintosh TJ (1990): X-Ray diffraction analysis of membrane lipids. In: Molecular Description of Biological Membrane Components by Computer Aided Conformational Analysis, Brasseur R, ed. Boca Raton, FL: CRC PressGoogle Scholar
  14. McCullough WS, Perk JHH, Scott HL (1990): Analysis of a model for the ripple phase of lipid bilayers. J Chem Phys 93:6070–6080CrossRefGoogle Scholar
  15. Mendelsohn R, Senak L (1993): Quantitative determination of conformational disorder in biological membranes by FTIR spectroscopy. In: Biomolecular Spectroscopy, Clark JR, Heister RE, eds. New York: WileyGoogle Scholar
  16. Metropolis N, Rosenbluth N, Rosenbluth A, Teller H, Teller E (1953): Equation of state calculations by fast computing machines. J Chem Phys 21:1087–1092CrossRefGoogle Scholar
  17. Mouritsen O (1990): Computer simulation of cooperative phenomena in lipid membranes: In: Molecular Description of Biological Membrane Components by Computer Aided Conformational Analysis, Brasseur R, ed. Boca Raton, FL: CRC PressGoogle Scholar
  18. Nagle JF (1980): Theory of the main lipid bilayer phase transition. Annu Rev Phys Chem 31:157–192CrossRefGoogle Scholar
  19. Nagle JF (1973): Theory of biomembrane phase transitions. J Chem Phys 58:252–271CrossRefGoogle Scholar
  20. Nagle JF, Scott HL (1978): Biomembrane phase transitions. Phys Today 31:38–47CrossRefGoogle Scholar
  21. Peterson NO, Chan SI (1977): More on the motional state of lipid bilayer membranes: Interpretation of order parameters obtained from Nuclear Magnetic Resonance experiments. Biochemistry 16:2657–2667CrossRefGoogle Scholar
  22. Pink D (1990): Computer simulation of biological membranes. In: Molecular Description of Biological Membrane Components by Computer Aided Conformational Analysis, Brasseur R, ed. Boca Raton, FL: CRC PressGoogle Scholar
  23. Rosenbluth MN, Rosenbluth AW (1955): Monte Carlo calculation of the average extension of molecular chains. J Chem Phys 23:356–359CrossRefGoogle Scholar
  24. Ryckaert JP, Bellemanns A (1975): Molecular dynamics of liquid n-butane near its boiling point. Chem Phys Lett 30:123–125CrossRefGoogle Scholar
  25. Scott HL (1990): Computer aided methods for the study of lipid chain packing in model membranes and micelles. In: Molecular Description of Biological Membrane Compo nents by Computer Aided Conformational Analysis, Brasseur R, ed. Boca Raton, FL: CRC PressGoogle Scholar
  26. Scott HL (1991): Lipid-cholesterol interactions: Monte Carlo simulations and theory. Biophys J 59:445–455PubMedCrossRefGoogle Scholar
  27. Scott HL (1986): Monte Carlo calculations of order parameters in models for lipid-protein interactions. Biochemistry 25:6122–6129PubMedCrossRefGoogle Scholar
  28. Scott HL (1978): Monte Carlo studies of the hydrocarbon region of lipid bilayers. Biochim Biophys Acta 469:264–271Google Scholar
  29. Scott HL, Clark M (1995): Unpublished researchGoogle Scholar
  30. Scott HL, Kalaskar S (1989): Lipid chains and cholesterol in model membranes: A Monte Carlo study. Biochemistry 28:3687–3692PubMedCrossRefGoogle Scholar
  31. Scott HL, McCullough WS (1993): Lipid-cholesterol interactions in the P β’ phase: Application of a statistical mechanical model. Biophys J 64:1398–1404PubMedCrossRefGoogle Scholar
  32. Scott HL, Pearce PA (1989): Calculation of intermolecular interaction strengths in the P β’ phase in lipid bilayers. Biophys J 55:339–345PubMedCrossRefGoogle Scholar
  33. Seelig J (1977): Deuterium magnetic resonance: Theory and application to lipid membranes. Q Rev Biophys 10:353–418PubMedCrossRefGoogle Scholar
  34. Siepmann JI, Frenkel D (1992): Configuration bias Monte Carlo: A new sampling scheme for flexible chains. Mol Phys 75:59–70CrossRefGoogle Scholar
  35. Smit B, Siepmann JI (1994): Simulating the adsorption of alkanes in zeolites. Science 264:1118–1120PubMedCrossRefGoogle Scholar
  36. Sun WJ, Tristam-Nagle S, Suter RM, Nagle JF (1996): Structure of the ripple phase in lecithin bilayers. (preprint)Google Scholar
  37. Taga T, Masuda K (1995): Monte Carlo study of lipid membranes: Simulation of dipalmitoylphosphatadylcholine bilayers in gel and liquid-crystalline phases. J Comp Chem 16:235–242CrossRefGoogle Scholar
  38. Tristram-Nagle S, Zhang R, Suter RM, Worthington CR, Sun WJ, Nagle JF (1993): Measurement of chain tilt angle in fully hydrated bilayers of gel phase lecithins. Biophys J 64:1097–1109PubMedCrossRefGoogle Scholar
  39. Whittington S, Chapman D (1966): Effect of density on configurational properties of long chain molecules using a Monte Carlo method. Trans Faraday Soc 62:62–72CrossRefGoogle Scholar
  40. Xing J, Scott HL (1992): Monte Carlo studies of a model for lipid-gramicidin A bilayers. Biochim Biophys Acta 1106:227–232PubMedCrossRefGoogle Scholar
  41. Xing J, Scott HL (1989): Monte Carlo studies of lipid chains and gramicidin A in a model membrane. Biochem Biophys Res Comm 165:1–6PubMedCrossRefGoogle Scholar
  42. Zasadzinski JAN, Schneir J, Gurley J, Elings V, Hansma PK (1988): Scanning tunneling microscopy of freeze-fracture replicas of biomembranes. Science 239:1013–1015PubMedCrossRefGoogle Scholar

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© Birkhäuser Boston 1996

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  • H. Larry Scott

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