Atomistic simulations of phosphatidylcholines and cholesteryl esters in high-density lipoprotein-sized lipid droplet and trilayer: Clues to cholesteryl ester transport and storage

Biophysical Journal

Volumn 96, Issue 10, 2009, Pages 4099-4108

  Koivuniemi, Artturi ^a,b   Heikelä, Mikko ^c   Kovanen, Petri T ^b   Vattulainen, Ilpo ^a,c,d   Hyvönen, Marja T ^b,c,e  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

^b WIHURI RESEARCH INSTITUTE   (Finland)

^c AALTO UNIVERSITY   (Finland)

^d UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^e UNIVERSITY OF OULU   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

CHOLESTEROL ESTER; FAT DROPLET; HIGH DENSITY LIPOPROTEIN; LIPID; OLEIC ACID; PHOSPHATIDYLCHOLINE; PHOSPHOLIPID; STEROL; 1-PALMITOYL-2-OLEOYLPHOSPHATIDYLCHOLINE; 2 OLEOYL 1 PALMITOYLPHOSPHATIDYLCHOLINE; CHOLESTEROL OLEATE;

ARTICLE; CONFORMATION; DENSITY; EXPERIMENTAL STUDY; HYDROLYSIS; LIPID STORAGE; LIPID TRANSPORT; LIQUID; MOLECULAR DYNAMICS; SIMULATION; SOLUBILITY; SOLUBILIZATION; BIOLOGICAL MODEL; CELL MEMBRANE; CHEMICAL STRUCTURE; CHEMISTRY; INTRACELLULAR SPACE; METABOLISM; SURFACE PROPERTY; TRANSPORT AT THE CELLULAR LEVEL;

BIOLOGICAL TRANSPORT; CELL MEMBRANE; CHOLESTEROL ESTERS; INTRACELLULAR SPACE; LIPOPROTEINS, HDL; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOSPHATIDYLCHOLINES; SOLUBILITY; SURFACE PROPERTIES;

EID: 68049122040     PISSN: 00063495     EISSN: 15420086     Source Type: Journal    
DOI: 10.1016/j.bpj.2009.01.058     Document Type: Article

References (40)

1. Ikonen, E. 2008. Cellular cholesterol trafficking and compartmentalization. Nat. Rev. Mol. Cell Biol. 9:125-138.
2. Hevonoja, T., M. O. Pentikainen, M. T. Hyvonen, P. T. Kovanen, and M. Ala-Korpela. 2000. Structure of low density lipoprotein (LDL) particles: basis for understanding molecular changes in modified LDL. Biochim. Biophys. Acta. 1488:189-210.
3. Brown, M. S., and J. L. Goldstein. 1983. Lipoprotein metabolism in the macrophage: implications for cholesterol deposition in atherosclerosis. Annu. Rev. Biochem. 52:223-261.
4. Martin, S., and G. Parton. 2006. Lipid droplets: a unified view of a dynamic organelle. Nature. 7:373-378.
5. Zhao, B., B. J. Fisher, R. W. St Clair, L. L. Rudel, and S. Ghosh. 2005. Redistribution of macrophage cholesteryl ester hydrolase from cytoplasm to lipid droplets upon lipid loading. J. Lipid Res. 46:2114-2121.
6. Adorni, M. P., F. Zimetti, J. T. Billheimer, N. Wang, D. J. Rader, et al. 2007. The roles of different pathways in the release of cholesterol from macrophages. J. Lipid Res. 48:2453-2462.
7. Brasaemle, D. L. 2007. Thematic review series: adipocyte biology. The perilipin family of structural lipid droplet proteins: stabilization of lipid droplets and control of lipolysis. J. Lipid Res. 48:2547-2559.
8. Tauchi-Sato, K., S. Ozeki, T. Houjou, R. Taguchi, and T. Fujimoto. 2002. The surface of lipid droplets is a phospholipid monolayer with a unique fatty acid composition. J. Biol. Chem. 277:44507-44512.
9. Janiak, M. J., C. R. Loomis, G. Shipley, and D. M. Small. 1974. The ternary phase diagram of lecithin, cholesteryl linolenate and water: phase behavior and structure. J. Mol. Biol. 86:325-339.
10. Spooner, P. J. R., J. A. Hamilton, D. L. Gantz, and D. M. Small. 1986. The effect of free cholesterol on the solubilization of cholesteryl oleate in phosphatidylcholine bilayers: a 13C-NMR study. Biochim. Biophys. Acta. 860:345-353.
11. Hamilton, J. A., and D. M. Small. 1982. Solubilization and localization of cholesteryl oleate in egg phosphatidylcholine vesicles. A carbon 13 NMR study. J. Biol. Chem. 13:7318-7321.
12. Glick, J. M., S. J. Adelman, M. C. Phillips, and G. H. Rothblat. 1983. Cellular cholesteryl ester clearence. relationship to the physical state of cholesteryl ester inclusions. J. Biol. Chem. 258:13425-13430.
13. Small, D. M., and G. G. Shipley. 1984. Physical-chemical basis of lipid deposition in atheroclerosis. Science. 185:222-229.
14. Catte, A., J. C. Patterson, M. K. Jones, F. Gu, L. Li, et al. 2008. Structure of spheroidal HDL particles revealed by combined atomistic and coarse-grained simulations. Biophys. J. 94:2306-2319.
15. Shih, A. Y., S. G. Sligar, and K. Schulten. 2008. Molecular models need to be tested: the case of a solar flares discoidal HDL model. Biophys. J. 94:87-89.
16. Shih, A. Y., P. L. Freddolino, A. Arkhipov, and K. Schulten. 2007. Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations. J. Struct. Biol. 157:579-592.
17. Shih, A. Y., I. G. Denisov, J. C. Phillips, S. G. Sligar, and K. Schulten. 2004. Molecular dynamics simulations of discoidal bilayers assembled from truncated human lipoproteins. Biophys. J. 88:548-556.
18. Smith, E. B. 1974. The relationship between plasma and tissue lipids in human atherosclerosis. Adv. Lipid Res. 12:1-49.
19. Kupiainen, M., E. Falck, S. Ollila, A. A. Gurtovenko, M. T. Hyvönen, et al. 2005. Free volume properties of sphingomyelin, DMPC, DPPC, and PLPC bilayers. J. Comput. Theor. Nanosci. 2:401-413.
20. Heikelä, M., I. Vattulainen, and M. T. Hyvönen. 2005. Atomic simulation studies of cholesteryl oleates: model for the core of lipoprotein particles. Biophys. J. 90:2247-2257.
21. Lund-Katz, S., L. Liu, T. Thuahnai, and M. C. Phillips. 2003. High density lipoprotein structure. Front. Biosci. 8:d1044-d1054.
22. Tieleman, D. P., M. S. P. Sansom, and H. J. C. Berendsen. 1999. Alamethicin helices in a bilayer and in solution: molecular dynamics simulations. Biophys. J. 76:40-49.
23. Hess, B., C. Kutzner, D. van der Spoel, and E. Lindahl. 2008. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J. Chem. Theory Comput. 4:435-447.
24. Colhoun, H. M., J. D. Otvos, M. B. Rubens, M. R. Taskinen, S. R. Underwood, et al. 2002. Lipoprotein subclasses and particle sizes and their relationship with coronary artery calcification in men and women with and without type 1 diabetes. Diabetes. 51:1949-1956.
25. Ollila, S., M. T. Hyvonen, and I. Vattulainen. 2007. Polyunsaturation in lipid membranes: dynamic properties and lateral pressure profiles. J. Phys. Chem. B. 111:3139-3150.
26. Deckelbaum, R. J., G. G. Shipley, and D. M. Small. 1977. Structure and interactions of lipids in human plasma low density lipoproteins. J. Biol. Chem. 252:744-754.
27. Laggner, P., G. M. Kostner, G. Degovics, and D. L. Worcester. 1984. Structure of the cholesteryl ester core of human plasma low density lipoproteins: selective deuteration and neutron small-angle scattering. Proc. Natl. Acad. Sci. USA. 81:4389-4393.
28. Baumstark, M. W., W. Kreutz, A. Berg, I. Frey, and J. Keul. 1990. Structure of human low-density lipoprotein subfractions, determined by X-ray small-angle scattering. Biochim. Biophys. Acta. 1037:48-57.
29. Laggner, P., and K. W. Muller. 1978. The structure of serum lipoproteins as analysed by x-ray small-angle scattering. Q. Rev. Biophys. 3:371-425.
30. Ginsburg, G. S., D. M. Small, and D. Atkinson. 1982. Microemulsions of phospholipids and cholesterol esters. J. Biol. Chem. 257:8216-8227.
31. Smaby, J. M., and H. L. Brockman. 1987. Acyl unsaturation and cholesteryl ester miscibility in surfaces. formation of lecithin-cholesteryl ester complexes. J. Lipid Res. 28:1078-1087.
32. Huber, T., K. Rajamoorthi, V. Kurze, K. Beyer, and M. F. Brown. 2002. Structure of docosahexaenoic acid-containing phospholipid bilayers as studied by 2H NMR and molecular dynamics simulations. J. Am. Chem. Soc. 124:298-309.
33. Salmon, A., and J. A. Hamilton. 1995. Magic-angle spinning and solution 13C nuclear magnetic resonance studies of medium- and long-chain cholesteryl esters in model bilayers. Biochemistry. 34:16065-16073.
34. Grover, A. K., B. J. Forrest, R. K. Buchinski, and R. J. Cushley. 1979. ESR studies on the orientation of cholesteryl ester in phosphatidylcholine multilayers. Biochim. Biophys. Acta. 550:212-221.
35. Orlova, E. V., M. B. Sherman, W. Chiu, H. Mowri, L. C. Smith, et al. 1999. Three-dimensional structure of low density lipoproteins by electron cryomicroscopy. Proc. Natl. Acad. Sci. USA. 96:8420-8425.
36. Marcel, Y. L., and R. S. Kiss. 2003. Structure-function relationships of apolipoprotein A-I: a flexible protein with dynamic lipid associations. Curr. Opin. Lipidol. 14:151-157.
37. Segrest, J. P., M. K. Jones, H. De Loof, and N. Dashti. 2001. Structure of apolipoprotein B-100 in low density lipoproteins. J. Lipid Res. 42:1346-1367.
38. Segrest, J. P., L. Li, G. M. Anantharamaiah, S. C. Harvey, K. N. Liadaki, et al. 2000. Structure and function of apolipoprotein A-I and high-density lipoprotein. Curr. Opin. Lipidol. 11:105-115.
39. Qiu, X., A. Mistry, M. J. Ammirati, B. A. Chrunyk, R. W. Clark, et al. 2007. Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules. Nat. Struct. Mol. Biol. 14:106-113.
40. Humphrey, W., A. Dalke, and K. Schulten. 1996. VMD: visual molecular dynamics. J. Mol. Graph. 14:33-38.