Simulation of gel phase formation and melting in lipid bilayers using a coarse grained model

Chemistry and Physics of Lipids

Volumn 135, Issue 2, 2005, Pages 223-244

  Marrink, Siewert J ^a   Risselada, Jelger ^a   Mark, Alan E ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

DPPC; Heterophase fluctuations; Hexatic phase; Main phase transition; Membrane; Molecular dynamics; Nucleation and growth; Order disorder

Indexed keywords

DIPALMITOYLPHOSPHATIDYLCHOLINE;

ARTICLE; COMPUTATIONAL FLUID DYNAMICS; CRYSTAL STRUCTURE; GEL; HEAT TREATMENT; HYDRATION; HYSTERESIS; LIPID BILAYER; MEMBRANE BINDING; MEMBRANE BIOLOGY; MEMBRANE FORMATION; MEMBRANE MODEL; MEMBRANE STABILIZATION; MEMBRANE STRUCTURE; MOLECULAR DYNAMICS; PHASE TRANSITION; PRIORITY JOURNAL; SIMULATION;

1,2-DIPALMITOYLPHOSPHATIDYLCHOLINE; CRYSTALLIZATION; GELS; LIPID BILAYERS; MODELS, MOLECULAR; PHASE TRANSITION; TEMPERATURE;

EID: 19744367689     PISSN: 00093084     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphyslip.2005.03.001     Document Type: Article

References (40)

1. F.F. Abraham Homogeneous Nucleation Theory 1974 Academic Publishing New York
2. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 1984 3684 3689
3. R.L. Biltonen, and D. Lichtenberg The use of differential scanning calorimetry as a tool to characterize liposome preparations Chem. Phys. Lipids 64 1993 129 142
4. G. Brannigan, A.C. Tamboli, and F.L.H. Brown The role of molecular shape in bilayer elasticity and phase behaviour J. Chem. Phys. 121 2004 3259 3271
5. S.T. Chui Grain-boundary theory of melting in two dimensions Phys. Rev. B 28 1983 178 194
6. de Vries, A.H., Yefimov, S., Mark, A.E., Marrink, S.J. Molecular structure of the lecithin ripple phase. Proc. Natl. Acad. Sci. U.S.A., in press.
7. J. Erbes, A. Gabke, G. Rapp, and R. Winter Kinetics of phase transformations between lyotropic mesophases of different topology: a time-resolved synchrotron X-ray diffraction study using the pressure-jump relaxation technique Phys. Chem. Chem. Phys. 2 2000 151 162
8. K. Esselink, P.A.J. Hilbers, and B.W.H. van Beest Molecular dynamics study of nucleation and melting of n-alkanes J. Chem. Phys. 101 1994 9033 9041
9. U. Essmann, L. Perera, and M.L. Berkowitz The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoylphosphatidylcholine membranes in gel and crystalline phases Langmuir 11 1995 4519 4531
10. R. Faller, and S.J. Marrink Simulation of domain formation in DLPC-DSPC mixed bilayers Langmuir 20 2004 7686 7693
11. A. Filippov, G. Orädd, and G. Lindblom The effect of cholesterol on the lateral diffusion of phospholipids in oriented bilayers Biophys. J. 84 2003 3079 3086
12. J. Frenkel Kinetic Theory of Liquids 1946 Dover New York
13. H.C. Gaede, and K. Gawrisch Lateral diffusion rates of lipid, water, and a hydrophobic drug in a multilamellar liposome Biophys. J. 85 2003 1734 1740
14. B.I. Halperin, and D.R. Nelson Theory of two-dimensional melting Phys. Rev. Lett. 41 1978 121
15. M. Hentschel, P. Miethe, and H. Meyer The phase diagram of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/sucrose in the dry state. Sucrose substitution for water in lamellar mesophases Biochim. Biophys. Acta 980 1989 169 174
16. D. Kashchiev Nucleation: Basic Theory with Applications 2000 Butterworth-Heinemann Oxford
17. J. Katsaras, D.S.C. Yang, and R.M. Epand Fatty-acid chain tilt angles and directions in dipalmitoyl phosphatidylcholine bilayers Biophys. J. 63 1992 1170 1175
18. D.P. Kharakoz, and E.A. Shlyapnikova Thermodynamics and kinetics of the early steps of solid-state nucleation in the fluid lipid bilayer J. Phys. Chem. B 104 2000 10368 10378
19. J. Kosterlitz, and D. Thouless Ordering, metastability and phase-transitions in two-dimensional systems J. Phys. C 6 1973 1181
20. R. Koynova, and M. Caffrey Phases and phase transitions of the phosphatidylcholines Biochim. Biophys. Acta 1376 1998 91 145
21. M. Kranenburg, M. Venturoli, and B. Smit Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics J. Phys. Chem. B 107 2003 11491
22. A.L. Kuo, and C.G. Wade Lipid lateral diffusion by pulsed nuclear magnetic-resonance Biochemistry 18 1979 2300
23. B.S. Lee, S.A. Mabry, A. Jonas, and J. Jonas High-pressure proton NMR study of lateral self-diffusion of phosphatidylcholines in sonicated unilamellar vesicles Chem. Phys. Lipids 78 1995 103 117
24. E. Lindahl, B. Hess, and D. van der Spoel J. Mol. Model. 7 2001 306 317
25. S.J. Marrink, A.H. de Vries, and A.E. Mark Coarse grained model for semi-quantitative lipid simulations J. Phys. Chem. B 108 2004 750 760
26. S.J. Marrink, and A.E. Mark Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles J. Am. Chem. Soc. 125 2003 15233 15242
27. J.F. Nagle, and S. Tristram-Nagle Structure of lipid bilayers Biochim. Biophys. Acta 1469 2000 159 195
28. G. Orädd, G. Lindblom, and P.W. Westerman Lateral diffusion of cholesterol and dimyristoylphosphatidylcholine in a lipid bilayer measured by pulsed field gradient NMR spectroscopy Biophys. J. 83 2002 2702 2704
29. H.I. Petrache, S. Dodd, and M. Brown Area per lipid and acyl length distributions in fluid phosphatidylcholines determined by H-2 NMR spectroscopy Biophys. J. 79 2000 3172 3192
30. R.A. Quinn, and J. Goree Experimental test of two-dimensional melting through disclination unbinding Phys. Rev. E 64 2001 051404
31. J.R. Sheats, and H.M. McConnell Photo-chemical technique for measuring lateral diffusion of spin-labeled phospholipids in membranes Proc. Natl. Acad. Sci. U.S.A. 75 1978 4661
32. J.R. Shewchuk Delaunay refinement algorithms for triangular mesh generation Comp. Geometry: Theory Appl. 22 2002 21
33. B. Smit, P.A.J. Hilbers, K. Esselink, L.A.M. Rupert, N.M. van Os, and A.G. Schlijper Computer simulations of a water/oil interface in the presence of micelles Nature 348 1990 624 625
34. G. Smith, E. Sirota, C. Safinya, R. Plano, and N. Clark X-ray structural studies of freely suspended ordered hydrated DMPC multimembrane films J. Chem. Phys. 92 1990 4519
35. M.J. Stevens Coarse-grained simulations of lipid bilayers J. Chem. Phys. 121 2004 11942 11948
36. W.J. Sun, R.M. Suter, M.A. Knewtson, C.R. Worthington, S. Tristram-Nagle, R. Zhang, and J.F. Nagle Order and disorder in fully hydrated unoriented bilayers of gel phase dipalmitoylphosphatidylcholine Phys. Rev. E 49 1994 4665 4676
37. D.P. Tieleman, S.J. Marrink, and H.J.C. Berendsen A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems Biochim. Biophys. Acta 1331 1997 235 270
38. K. Tu, D.J. Tobias, K. Blasie, and M.L. Klein Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer Biophys. J. 70 1996 595 608
39. R.M. Venable, B.R. Brooks, and R.W. Pastor Molecular dynamics simulations of gel phase lipid bilayers in constant pressure and constant surface area ensembles J. Chem. Phys. 112 2000 4822 4832
40. K.Q. Zhang, and X.Y. Liu In situ observation of colloidal monolayer nucleation driven by an alternating electric field Nature 429 2004 739 743