Dynamical properties of phospholipid bilayers from computer simulation

Biophysical Journal

Volumn 76, Issue 4, 1999, Pages 2081-2089

  Essmann, Ulrich ^a   Berkowitz, Max L ^b  

^a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

^b University of North Carolina at Chapel Hill   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIPALMITOYLPHOSPHATIDYLCHOLINE; WATER;

ARTICLE; CALCULATION; COMPUTER SIMULATION; DIFFUSION COEFFICIENT; DIPOLE; GEOMETRY; MEMBRANE STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHOSPHOLIPID BILAYER;

EID: 0033030567     PISSN: 00063495     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0006-3495(99)77364-9     Document Type: Article

References (41)

1. Berne, B. J. 1971. Time-dependent properties of condensed media. In Physical Chemistry, An Advanced Treatise, Vol. VIIIb. H. Eyring, D. Henderson, and W. Jost, editors. Academic Press, New York. 539-716.
2. Blume, A. 1993. Dynamic properties. In Phospholipids Handbook. G. Cevc, editor. Marcel Dekker, New York. 455-509.
3. Brockman, H. 1994. Dipole potential of lipid membranes. Chem. Phys. Lipids. 73:57-79.
4. Cevc, G. 1993. Appendix B: thermodynamic parameters of phospholipids. In Phospholipids Handbook. G. Cevc, editor. Marcel Dekker, New York. 939-956.
5. Darden, T., D. York, and L. Pedersen. 1993. Particle mesh Ewald: an N-log(N) method for Ewald sums. J. Chem. Phys. 98:10089-10092.
6. Essmann, U., L. Perera, and M. L. Berkowitz. 1995a. The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoylphosphatidylcholine membranes in gel and liquid crystalline phases. Langmuir. 11:4519-4531.
7. Essmann, U., L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. Pedersen. 1995b. A smooth particle mesh Ewald method. J. Chem. Phys. 103:8577-8593.
8. Feller, S. E., Y. Zhang, and R. W. Pastor. 1995. Computer simulation of liquid/liquid interfaces. II. Surface tension-area dependence of a bilayer and monolayer. J. Chem. Phys. 103:10267-10276.
9. Frisch, M. J., G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople. 1992. Gaussian 92, Revision E.2. Gaussian, Pittsburgh, PA.
10. Gawrisch, K., D. Ruston, J. Zimmerberg, V. A. Parsegian, R. P. Rand, and N. Fuller. 1992. Membrane dipole potentials, hydration forces, and the ordering of water at membrane surfaces. Biophys. J. 61:1213-1223.
11. Goldstein, H. 1980. Classical Mechanics, 2nd Ed. Addison-Wesley, Reading, MA.
12. Israelachvili, J. N., and H. Wennerström. 1990. Hydration or steric forces between amphiphilic surfaces? Langmuir. 6:873-876.
13. Jacobson, K., E. D. Sheets, and R. Simson. 1995. Revisiting the fluid mosaic model of membranes. Science. 268:1441-1442.
14. Klösgen, B., C. Reichle, S. Kohlsmann, and K. D. Kramer. 1996. Dielectric spectroscopy as a sensor of membrane headgroup mobility and hydration. Biophys. J. 71:3251-3260.
15. König, S., W. Pfeiffer, T. Bayerl, D. Richter, and E. Sackmann. 1992. Molecular dynamics of lipid bilayers studied by incoherent quasi-elastic neutron scattering. J. Phys. II. 2:1589-1615.
16. Lange, A., D. Marsh, K.-H. Wassmer, P. Meier, and G. Kothe. 1985. Electron spin resonance study of phospolipid membranes employing a comprehensive line-shape model. Biochemistry. 24:4383-4392.
17. LeNeveu, D. M., R. P. Rand, and V. A. Parsegian. 1976. Measurement of forces between lecithin bilayers. Nature. 259:601-603.
18. Lynden-Bell, R. M., and A. J. Stone. 1989. Reorientational correlation functions, quaternions and Wigner rotation matrices. Mol. Simulation. 3:271-281.
19. Marrink, S.-J., M. L. Berkowitz, and H. J. C. Berendsen. 1993. Molecular dynamics simulation of a membrane/water interface: the ordering of water and its relation to the hydration force. Langmuir. 9:3122-3131.
20. Mayer, C., G. Gröbner, K. Müller, K. Weisz, and G. Kothe. 1990. Orientation-dependent deuteron spin-lattice relaxation times in bilayer membranes: characterization of the overall lipid motion. Chem. Phys. Lett. 165:155-161.
21. McIntosh, T. J., and S. A. Simon. 1986. Hydration force and bilayer deformation: a reevaluation. Biochemistry. 25:4058-4066.
22. Mouritsen, O. G., and K. Jorgensen. 1997. Small-scale lipid-membrane structure: simulation versus experiment. Curr. Opin. Struct. Biol. 7:518-527.
23. α phase DPPC bilayers. Biophys. J. 70:1419-1431.
24. Nordera, P., M. Dalla Serra, and G. Menestrina. 1997. The adsorption of Pseudomonas aeruginosa exotoxin A to phospholipid monolayers is controlled by pH and surface potential. Biophys. J. 73:1468-1478.
25. Pastor, R. W. 1994. Molecular dynamics and Monte Carlo simulations of lipid bilayers. Curr. Opin. Struct. Biol. 4:486-492.
26. Pastor, R. W., and S. E. Feller. 1996. Time scales of lipid dynamics and molecular dynamics. In Biological Membranes: A Molecular Perspective from Computation and Experiment. K. M. Merz and B. Roux, editors. Birkhäuser, Boston. 3-29.
27. Pearlman, D. A., D. A. Case, J. W. Caldwell, W. S. Ross, T. E. Cheatham, D. M. Ferguson, G. L. Seibel, U. C. Singh, P. K. Weiner, and P. A. Kollman. 1995. AMBER, Version 4.1. Department of Pharmaceutical Chemistry, University of California, San Francisco.
28. Pfeiffer, W., T. Henkel, E. Sackmann, W. Knoll, and D. Richter. 1989. Local dynamics of lipid bilayers studied by incoherent quasi-elastic neutron scattering. Europhys. Lett. 8:201-206.
29. Pickar, A. D., and R. Benz. 1978. Transport of oppositely charged lipophilic probe ions in lipid bilayer membranes having various structures. J. Membr. Biol. 44:353-376.
30. Rand, R. P., and V. A. Parsegian. 1989. Hydration forces between phospholipid bilayers. Biochim. Biophys. Acta. 988:351-376.
31. Ruocco, M. J., and G. G. Shipley. 1982. Characterization of the subtransition of hydrated dipalmitoylphosphatidylcholine bilayers. Biochim. Biophys. Acta. 691:309-320.
32. Ryckaert, J.-P., and A. Bellemans. 1975. Molecular dynamics of liquid n-butane near its boiling point. Chem. Phys. Lett. 30:123-125.
33. Ryckaert, J.-P., G. Ciccotti, and H. J. C. Berendsen. 1977. Numerical integration of the Cartesian equation of motion of a system with constraints: molecular dynamics of n-alkanes. J. Comp. Phys. 23: 327-341.
34. Sackmann, E. 1995. Physical basis of self-organization and function of membranes: physics of vesicles. In Handbook of Biological Physics, Vol. 1A, Structure and Dynamics of Membranes. R. Lipowsky and E. Sackmann, editors. Elsevier, Amsterdam. 213-304.
35. Saffman, P. G., and M. Delbrück. 1975. Brownian motion in biological membranes. Proc. Natl. Acad. Sci. USA. 72:3111-3113.
36. Shinoda, W., N. Namiki, and S. Okazaki. 1997. Molecular dynamics study of a lipid bilayer: convergence, structure and long-time dynamics. J. Chem. Phys. 106:5731-5743.
37. Singer, S. J., and G. L. Nicolson. 1972. The fluid mosaic model of the structure of cell membranes. Science. 175:720-731.
38. Szabo, A. 1984. Theory of fluorescence depolarization in macromolecules and membranes. J. Chem. Phys. 81:150-167.
39. Tieleman, D. P., S. J. Marrink, and H. J. C. Berendsen. 1997. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems. Biochim. Biophys. Acta. 1331:235-270.
40. Tobias, D. J., K. Tu, and M. L. Klein. 1997. Atomic-scale molecular dynamics simulations of lipid membranes. Curr. Opin. Colloid Interface Sci. 2:15-26.
41. Zannoni, C. 1994. An introduction to the molecular dynamics method and to orientational dynamics in liquid crystals. In The Molecular Dynamics of Liquid Crystals. G. R. Luckhurst and C. A. Veracini, editors. Kluwer, Dordrecht. 139-169.