Molecular dynamics simulation of a mixed lipid emulsion model: Influence of the triglycerides on interfacial phospholipid organization

Journal of Molecular Structure: THEOCHEM

Volumn 901, Issue 1-3, 2009, Pages 174-185

  Henneré, Gaëlle ^a,b   Prognon, Patrice ^b   Brion, Françoise ^a   Rosilio, Véronique ^c,d   Nicolis, Ioannis ^a  

^a UNIVERSITÉ PARIS DESCARTES   (France)

^b University Paris Saclay   (France)

^c UNIVERSITÉ PARIS SACLAY   (France)

^d CNRS   (France)

Author keywords

Egg lecithin; Lipid emulsion; Molecular dynamics; Parenteral nutrition; Soybean oil

Indexed keywords

EID: 63149170430     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.01.020     Document Type: Article

References (72)

1. Brown R., Quercia R.A., and Sigman R. J. Parenter. Enteral. Nutr. 10 (1986) 9
2. Férézou J., Nguyen T.L., Leray C., Hajri T., Frey A., Cabaret Y., Courtieu J., Lutton C., and Bach A.C. Biochim. Biophys. Acta 1213 2 (1994) 149
3. Barnet M., Cosslett A.G., Duffield J.R., Evans D.A., Hall S.B., Barnet M., Cosslett A.G., Duffield J.R., Evans D.A., and Williams D.R. Drug safety 5 Suppl. 1 (1990) 101
4. Washington C. Int J Pharm 66 (1990) 1
5. Hernando V., Zhou J.Y., Nouaille-Degorce B., Prognon P., Brion F., and Rieutord A. J. Pharm. Biomed. Anal. 26 3 (2001) 487
6. Marrink S.J., and Tieleman D.P. Biophys. J. 83 5 (2002) 2386
7. Palmer B.J., and Liu J. Langmuir 12 3 (1996) 746
8. Moore P.B., Lopez C.F., and Klein M.L. Biophys. J. 81 5 (2001) 2484
9. Lindahl E., and Edholm O. Biophys. J. 79 1 (2000) 426
10. Hogberg C.J., and Lyubartsev A.P. J. Phys. Chem. B Condens. Matter Mater. Surf. Interfaces Biophys. 110 29 (2006) 14326
11. Leekumjorn S., and Sum A.K. Biochim. Biophys. Acta 1768 2 (2007) 354
12. Suits F., and Pitman M.C. J. Chem. Phys. 122 (2005) 244714
13. Pandit S.A., Chiu S.W., Jakobsson E., Grama A., and Scott H.L. Biophys. J. 92 3 (2007) 920
14. Pandit S.A., Bostick D., and Berkowitz M.L. Biophys. J. 85 5 (2003) 3120
15. Pandit S.A., and Berkowitz M.L. Biophys. J. 82 4 (2002) 1818
16. Chansiri G., Lyons R., Patel M., and Hem S. J. Pharm. Sci. 88 4 (1999) 454
17. New R. Liposomes: a Practical Approach (1990), Oxford University Press, Oxford
18. Driscoll D., Bacon M., and Bistrian B. J. Parenter. Enteral. Nutr. 24 (2000) 15
19. Driscoll D., Nehne J., Peterss H., Franke R., Bistrian B., and Niemann W. Int. J. Pharm. 240 (2002) 1
20. Driscoll D., Nehne J., Peterss H., Klütsch K., Bistrian B., and Niemann W. Clin. Nutr. 22 5 (2003) 489
21. Berendsen H.J.C., Van der Spoel D., and Van Drunen R. Comp. Phys. Comm 91 (1995) 43
22. Berendsen H.J.C., van der Spoel D., and van Drunen R. Comput. Phys. Commun. 91 1-3 (1995) 43
23. Van der Spoel D., Lindahl E., Hess B., Groenhof A.E., and Berendsen H.J. J. Comp. Chem. 26 (2005) 1701
24. Lindahl E., Hess B., and Van der Spoel D. J. Mol. Mod. 7 (2001) 306
25. Gromacs: A parallel computer for molecular dynamics simulations, in: H. Bekker, H. J. Berendsen, E. J. Dijkstra, S. Achterop, R. Van Drunen, D. Van der Spoel, A. Sijbers, H. Keegstra, B. Reitsma, M. K. R. Renardus (Ed.), (R.A. de Groot, J. Nadrchal, Singapore, 1993).
26. Jakab A., Heberger K., and Forgacs E. J. Chromatogr. A 976 1-2 (2002) 255
27. http://www.AE/22lipi.doc/27/08/99, Chimie des denrées alimentaires (Laboratoire Cantonal de EPSIC (Ecole Professionelle de Lausanne)).
28. Tieleman D.P., Marrink S.J., and Berendsen H.J. Biochim. Biophys. Acta 1331 3 (1997) 235
29. Patra M., Karttunen M., Hyvonen M.T., Falck E., and Vattulainen I. J. Phys. Chem. B 108 14 (2004) 4485
30. Auffinger P., Cheatham T.E., and Vaiana A.C. J. Chem. Theory Comput. 3 5 (2007) 1851
31. Tieleman D.P., and Berendsen H.J. Biophys. J. 74 6 (1998) 2786
32. Tieleman D.P., Forrest L.R., Sansom M.S., and Berendsen H.J. Biochemistry 37 50 (1998) 17554
33. Tieleman D.P., Sansom M.S., and Berendsen H.J. Biophys. J. 76 Pt 1 (1999) 40
34. D.P. Tieleman, L. Monticelli, N. Sapay, http://moose.bio.ucalgary.ca/index.php?page=Structures_and_Topologies, Calgary, 2008.
35. Jorgensen W.L., and Tirado-Rives J. J. Am. Chem. Soc. 110 (1988) 1657
36. Berger O., Edholm O., and Jahnig F. Biophys. J. 72 5 (1997) 2002
37. Essex J.W., Hann M.M., and Richards W.G. Philos. Trans. R. Soc. B: Biol. Sci. 344 1309 (1994) 239
38. Chiu S.W., Clark M., Balaji V., Subramaniam S., Scott H.L., and Jakobsson E. Biophys. J. 69 4 (1995) 1230
39. Ryckaert J.-P., and Bellemans A. Chem. Phys. Lett. 30 1 (1975) 123
40. Elmore D.E. FEBS Lett. 580 1 (2006) 144
41. D. E. Elmore, http://www.wellesley.edu/Chemistry/Don/home.html (2006).
42. I. Nicolis, http://blogs.univ-paris5.fr/nicolis/files/454 (Paris, 2009).
43. Martinez-Seara H., Rog T., Karttunen M., Reigada R., and Vattulainen I. J. Chem. Phys. 129 10 (2008) 105103
44. Martinez-Seara H., Rog T., Pasenkiewicz-Gierula M., Vattulainen I., Karttunen M., and Reigada R. J. Phys. Chem. B 111 38 (2007) 11162
45. Bachar M., Brunelle P., Tieleman D.P., and Rauk A. J. Phys. Chem. B 108 22 (2004) 7170
46. Hess B., Bekker H., Berendsen H.J., and Fraaije J.G.E.M. J. Comput. Chem. 18 (1997) 1463
47. Darden T.D., York D., and Pedersen I. J. Chem. Phys. 98 (1993) 10089
48. Rog T., Murzyn K., and Pasenkiewicz-Gierula M. Acta Biochim. Pol. 50 3 (2003) 789
49. Anezo C., de Vries A.H., Höltje H., Tieleman D.P., and Marrink S.J. J. Phys. Chem. 107 (2003) 9424
50. Patra M., Karttunen M., Hyvonen M.T., Falck E., Lindqvist P., and Vattulainen I. Biophys. J. 84 6 (2003) 3636
51. Essmann U., Perera L., Berkowitz M.L., Darden T., Lee B., and Pedersen L.G. J. Chem. Phys. 103 (1995) 8577
52. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNrola A., and Haak J.R. J. Chem. Phys. 81 (1984) 3684
53. Miyamoto S., and Kollman P. J. Comput. Chem. 13 (1992) 952
54. Humphrey W., Dalke A., and Schulten K. J. Mol. Graph. 14 1 (1996) 33
55. Petrache H.I., Feller S.E., and Nagle J.F. Biophys. J. 72 5 (1997) 2237
56. Faivre V., Costa M.d.L., Boullanger P., Baszkin A., and Rosilio V. Chem. Phys. Lipids 125 2 (2003) 147
57. Dynarowicz-Latka P., Rosilio V., Boullanger P., Fontaine P., Goldmann M., and Baszkin A. Langmuir 21 25 (2005) 11941
58. Pitman M.C., and Suits F. J. Chem. Phys. 122 (2005) 244715
59. Rog T., Vattulainen I., Bunker A., and Karttunen M. J. Phys. Chem. B 111 34 (2007) 10146
60. Leekumjorn S., and Sum A.K. Biophys. J. 90 11 (2006) 3951
61. Zhao W., Rog T., Gurtovenko A.A., Vattulainen I., and Karttunen M. Biochimie 90 6 (2008) 930
62. Nagle J.F., and Tristram-Nagle S. Biochim. Biophys. Acta 1469 3 (2000) 159
63. Leekumjorn S., and Sum A.K. J. Phys. Chem. B 111 21 (2007) 6026
64. Kucerka N., Tristram-Nagle S., and Nagle J.F. J. Membr. Biol. 208 3 (2005) 193
65. Petrache H.I., Tristram-Nagle S., and Nagle J.F. Chem. Phys. Lipids 95 (1998) 83
66. Henneré G., Brion F., Prognon P., and Nicolis I. Chem. Phys. Lipids 157 (2009) 86
67. Mukhopadhyay P., Monticelli L., and Tieleman D.P. Biophys. J. 86 3 (2004) 1601
68. Zhao W., Rog T., Gurtovenko A.A., Vattulainen I., and Karttunen M. Biophys. J. 92 4 (2007) 1114
69. Sachs J.N., Nanda H., Petrache H.I., and Woolf T.B. Biophys. J. 86 6 (2004) 3772
70. P. L. Yeagle, In the dynamics of membrane lipids. (CRC Press, 1992).
71. Rog T., Murzyn K., and Pasenkiewicz-Gierula M. Chem. Phys. Lett. 352 (2002) 323
72. Muchtar S., Levy M.Y., Benita S., and Baszkin A. Colloid. In. B 1 (1993) 149