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. 2000 Apr;78(4):1672–1680. doi: 10.1016/S0006-3495(00)76719-1

Molecular dynamics simulation of dipalmitoylphosphatidylcholine membrane with cholesterol sulfate.

A M Smondyrev 1, M L Berkowitz 1
PMCID: PMC1300764  PMID: 10733950

Abstract

Using the molecular dynamics simulation technique, we studied the changes occurring in a dipalmitoylphosphatidylcholine (DPPC):cholesterol (CH) membrane at 50 mol% sterol when cholesterol is replaced with cholesterol sulfate (CS). Our simulations were performed at constant pressure and temperature on a nanosecond time scale. We found that 1) the area per DPPC:CS heterodimer is greater than the area of the DPPC:CH heterodimer; 2) CS increases ordering of DPPC acyl chains, but to a lesser extent than CH; 3) the number of hydrogen bonds between DPPC and water is decreased in a CS-containing membrane, but CS forms more water hydrogen bonds than CH; and 4) the membrane dipole potential reverses its sign for a DPPC-CS membrane compared to a DPPC-CH bilayer. We also studied the changes occurring in lipid headgroup conformations and determined the location of CS molecules in the membrane. Our results are in good agreement with the data available from experiments.

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Selected References

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  1. Bleau G., Lalumiùre G., Chapdelaine A., Roberts K. Red cell surface structure. Stabilization by cholesterol sulfate as evidenced by scanning electron microscopy. Biochim Biophys Acta. 1975 Jan 28;375(2):220–223. doi: 10.1016/0005-2736(75)90190-x. [DOI] [PubMed] [Google Scholar]
  2. Cevc G., Marsh D. Hydration of noncharged lipid bilayer membranes. Theory and experiments with phosphatidylethanolamines. Biophys J. 1985 Jan;47(1):21–31. doi: 10.1016/S0006-3495(85)83872-8. [DOI] [PMC free article] [PubMed] [Google Scholar]
  3. Cheetham J. J., Epand R. M., Andrews M., Flanagan T. D. Cholesterol sulfate inhibits the fusion of Sendai virus to biological and model membranes. J Biol Chem. 1990 Jul 25;265(21):12404–12409. [PubMed] [Google Scholar]
  4. Chiou J. S., Krishna P. R., Kamaya H., Ueda I. Alcohols dehydrate lipid membranes: an infrared study on hydrogen bonding. Biochim Biophys Acta. 1992 Oct 5;1110(2):225–233. doi: 10.1016/0005-2736(92)90363-q. [DOI] [PubMed] [Google Scholar]
  5. Elias P. M., Williams M. L., Maloney M. E., Bonifas J. A., Brown B. E., Grayson S., Epstein E. H., Jr Stratum corneum lipids in disorders of cornification. Steroid sulfatase and cholesterol sulfate in normal desquamation and the pathogenesis of recessive X-linked ichthyosis. J Clin Invest. 1984 Oct;74(4):1414–1421. doi: 10.1172/JCI111552. [DOI] [PMC free article] [PubMed] [Google Scholar]
  6. Faure C., Dufourc E. J. The thickness of cholesterol sulfate-containing membranes depends upon hydration. Biochim Biophys Acta. 1997 Dec 4;1330(2):248–252. doi: 10.1016/s0005-2736(97)00190-9. [DOI] [PubMed] [Google Scholar]
  7. Faure C., Tranchant J. F., Dufourc E. J. Comparative effects of cholesterol and cholesterol sulfate on hydration and ordering of dimyristoylphosphatidylcholine membranes. Biophys J. 1996 Mar;70(3):1380–1390. doi: 10.1016/S0006-3495(96)79696-0. [DOI] [PMC free article] [PubMed] [Google Scholar]
  8. Fayrer-Hosken R. A., Brackett B. G., Brown J. Reversible inhibition of rabbit sperm-fertilizing ability by cholesterol sulfate. Biol Reprod. 1987 May;36(4):878–883. doi: 10.1095/biolreprod36.4.878. [DOI] [PubMed] [Google Scholar]
  9. Hanley K., Jiang Y., Katagiri C., Feingold K. R., Williams M. L. Epidermal steroid sulfatase and cholesterol sulfotransferase are regulated during late gestation in the fetal rat. J Invest Dermatol. 1997 Jun;108(6):871–875. doi: 10.1111/1523-1747.ep12292586. [DOI] [PubMed] [Google Scholar]
  10. Honig C. R., Reddy Y. S. Calcium, tropomyosin, and actomyosin as controls of calcium binding by troponin. Recent Adv Stud Cardiac Struct Metab. 1975;8:233–240. [PubMed] [Google Scholar]
  11. Kagehara M., Tachi M., Harii K., Iwamori M. Programmed expression of cholesterol sulfotransferase and transglutaminase during epidermal differentiation of murine skin development. Biochim Biophys Acta. 1994 Nov 17;1215(1-2):183–189. doi: 10.1016/0005-2760(94)90109-0. [DOI] [PubMed] [Google Scholar]
  12. Kitson N., Monck M., Wong K., Thewalt J., Cullis P. The influence of cholesterol 3-sulphate on phase behaviour and hydrocarbon order in model membrane systems. Biochim Biophys Acta. 1992 Oct 19;1111(1):127–133. doi: 10.1016/0005-2736(92)90282-q. [DOI] [PubMed] [Google Scholar]
  13. Lalumière G., Bleau G., Chapdelaine A., Roberts K. D. Cholesteryl sulfate and sterol sulfatase in the human reproductive tract. Steroids. 1976 Feb;27(2):247–260. doi: 10.1016/0039-128x(76)90101-x. [DOI] [PubMed] [Google Scholar]
  14. Langlais J., Zollinger M., Plante L., Chapdelaine A., Bleau G., Roberts K. D. Localization of cholesteryl sulfate in human spermatozoa in support of a hypothesis for the mechanism of capacitation. Proc Natl Acad Sci U S A. 1981 Dec;78(12):7266–7270. doi: 10.1073/pnas.78.12.7266. [DOI] [PMC free article] [PubMed] [Google Scholar]
  15. Scherer P. G., Seelig J. Electric charge effects on phospholipid headgroups. Phosphatidylcholine in mixtures with cationic and anionic amphiphiles. Biochemistry. 1989 Sep 19;28(19):7720–7728. doi: 10.1021/bi00445a030. [DOI] [PubMed] [Google Scholar]
  16. Smondyrev A. M., Berkowitz M. L. Molecular dynamics simulation of DPPC bilayer in DMSO. Biophys J. 1999 May;76(5):2472–2478. doi: 10.1016/S0006-3495(99)77402-3. [DOI] [PMC free article] [PubMed] [Google Scholar]
  17. Vanderkooi G. Computation of mixed phosphatidylcholine-cholesterol bilayer structures by energy minimization. Biophys J. 1994 May;66(5):1457–1468. doi: 10.1016/S0006-3495(94)80936-1. [DOI] [PMC free article] [PubMed] [Google Scholar]
  18. Vanderkooi G. Multibilayer structure of dimyristoylphosphatidylcholine dihydrate as determined by energy minimization. Biochemistry. 1991 Nov 5;30(44):10760–10768. doi: 10.1021/bi00108a022. [DOI] [PubMed] [Google Scholar]

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