Conformations, orientations and time scales characterising dimyristoylphosphatidylcholine bilayer membrane. Molecular dynamics simulation studies

Acta Biochimica Polonica

Volumn 44, Issue 3, 1997, Pages 607-624

  Pasenkiewicz Gierula, Marta ^a   Róg, Tomasz ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

L dimyristoylphosphatidylcholine bilayer membrane; MD simulation; Membrane dynamical structure; Membrane dynamics

Indexed keywords

DIMYRISTOYLPHOSPHATIDYLCHOLINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; LIPID BILAYER;

DIMYRISTOYLPHOSPHATIDYLCHOLINE; LIPID BILAYERS; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 0031304044     PISSN: 0001527X     EISSN: None     Source Type: Journal    
DOI: 10.18388/abp.1997_4409     Document Type: Article

References (39)

1. Casal, H.L. & McElhaney, R.N. (1990) Quantitative determination of hydrocarbon chain conformational order in bilayers of saturated phosphatidylcholines of various chain lengths by Fourier transform infrared spectroscopy. Biochemistry 29, 4523-5427.
2. Mendelsohn, R., Davies, M.A., Brauner, J.W., Schuster, H.F. & Dluhy, R.A. (1989) Quantitative determination of conformational disorder in the acyl chains of phospholipid bilayers by infrared spectroscopy. Biochemistry 28, 8934-8939.
3. Maroncelli, M., Qi, S.P., Strauss, H.L. & Snyder, R.G. (1982) Nonpolar conformers and the phase behavior of solids n-alkanes. J. Am. Chem. Soc. 104, 6237-6247.
4. Wang, C.C. & Pecora, R. (1980) Time-correlation function for restricted rotational diffusion. J. Chem. Phys. 72, 5333-5336.
5. Devaux, P. & McConnell, H.M. (1972) Lateral diffusion in spin-labeled phosphatidylcholine multilayers. J. Am. Chem. Soc. 94, 4475-4481.
6. Vaz, W.L.C., Clegg, R.M. & Hallmann, D. (1985) Translational diffusion of lipids in liquid crystalline phase phosphatidylcholine multibilayers. A comparison of experiment with theory. Biochemistry 24, 781-786.
7. Sackmann, E. (1995) Physical basis of self-organization and function of membranes: Physics of vesicles; in Structure and Dynamics of Membranes (Lipowsky, R. & Sackmann, E., eds.) pp. 213-304, Elsevier, Amsterdam.
8. Meier, P., Ohmer, E. & Kothe, G. (1986) Multipulse dynamic nuclear magnetic resonance of phospholipid membranes. J. Chem. Phys. 85, 3598-3614.
9. Weisz, K., Gröbner, G., Mayer, C., Stohrer, J. & Kothe, G. (1992) Deuteron nuclear magnetic resonance study of the dynamic organization of phospholipid/cholesterol membranes: Molecular properties and viscoelastic behavior. Biochemistry 31, 1100-1112.
10. Pearlman, D.A., Case, D.A., Caldwell, J.C., Seibel, G.L., Singh, U.C., Weiner, P.K. & Kollman, P.A. (1991) AMBER 4.0. University of California, San Francisco.
11. Vanderkooi, G. (1991) Multibilayer structure of dimyristoylphosphatidyl-choline dihydrate as determined by energy minimization. Biochemistry 30, 10760-10768.
12. Pasenkiewicz-Gierula, M., Takaoka, Y., Miyagawa, H., Kitamura, K. & Kusumi, A. (1997) Hydrogen bonding of water to phosphatidylcholine in the membrane as studied by a molecular dynamics simulation: Location, geometry, and lipid-lipid bridging via hydrogen-bonded water. J. Phys. Chem. (in press).
13. Jorgensen, W.L. & Tirado-Rives, J. (1988) The OPLS potential functions for proteins. Energy minimization for crystals of cyclic peptides and crambin. J. Am. Chem. Soc. 110, 1657-1666.
14. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R. & Klein, M.L. (1983) Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926-935 (and references therein).
15. Ryckaert, J.P., Cicotti, G. & Berendsen, H.J.C. (1977) Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J. Comp. Phys. 22, 327-341.
16. Egberts, E., Marrik, S.-J. & Berendsen, H.J.C. (1994) Molecular dynamics simulation of a phospholipid membrane. Eur. Biophys. J. 22, 432-436.
17. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. & Haak, J.R. (1984) Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81, 3684-3690.
18. Pearson, R.H. & Pascher, I. (1979) The molecular structure of lecithin dihydrate. Nature (London) 281, 499-501.
19. Pink, D.A., Green, T.J. & Chapman, D. (1980) Raman scattering in bilayers of saturated phosphatidylcholines. Experiment and theory. Biochemistry 19, 349-356.
20. Moser, M., Marsh, D., Meier, P., Wassmer, K.-H. & Kothe, G. (1989) Chain configuration and flexibility gradient in phospholipid membranes. Biophys. J. 55, 111-123.
21. Hubbell, W.L. & McConnell, H.M. (1971) Molecular motion in spin-labeled phospholipids and membranes. J. Am. Chem. Soc. 93, 314-326.
22. Meier, P., Blume, A., Ohmes, E., Neugebauer, F.A. & Kothe, G. (1982) Structure and dynamics of phospholipid membranes: An electron spin resonance study employing biradical probes. Biochemistry 21, 526-534.
23. Carlson, J.M. & Sethna, J.P. (1987) Theory of the ripple phase in hydrated phospholipid bilayers. Phys. Rev. A 36, 3359-3374.
24. Pastor, R.W., Venable, R.M. & Karplus, M. (1988) Brownian dynamics simulation of a lipid chain in a membrane bilayer. J. Chem. Phys. 89, 1112-1127.
25. Hauser, H., Pascher, I., Pearson, R.H. & Sundell, S. (1981) Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine. Biochim. Biophys. Acta 650, 21-51.
26. Büldt, G. & Wohlgemuth, R. (1981) The headgroup conformation of phospholipids in membranes. J. Membr. Biol. 58, 81-100.
27. Seelig, J., Gally, H.-U. & Wohlgemuth, R. (1977) Orientation and flexibility of the choline head group in phosphatidylcholine bilayers. Biochim. Biophys. Acta 467, 109-119.
28. 31P-NMR studies of bilayers composed of 1-acyllysophosphatidylcholine and fatty acids. Biochim. Biophys. Acta 731, 448-455.
29. Seelig, J. & Gally, H.U. (1976) Investigation of phosphatidylethanolamine bilayers by deuterium and phosphorus-31 nuclear magnetic resonance. Biochemistry 15, 5199-5204.
30. Robinson, A.J., Richards, W.G., Thomas, P.J. & Hann, M.M. (1994) Head group and chain behavior in biological membranes: A molecular dynamics computer simulation. Biophys. J. 67, 2345-2354.
31. 1H} nuclear Overhauser effect study. Proc. Nat. Acad. Sci. U.S.A. 72, 3477-3481.
32. 1H} nuclear Overhauser effect study. Biochemistry 15, 2121-2124.
33. Griffin, R.G., Powers, L. & Pershan, P.S. (1978) Head-group conformation in phospholipids: A phosphorus-31 nuclear magnetic resonance study of oriented monodomain dipalmitoyl-phosphatidylcholine bilayers. Biochemistry 17, 2718-2722.
34. Hauser, H., Guyer, W., Skrabal, P. & Sundell, S. (1980) Polar group conformation of phosphatidylcholine. Effect of solvent and aggregation. Biochemistry 19, 366-373.
35. Akutsu, H. (1981) Direct determination by Raman scattering of the conformation of the choline group in phospholipid bilayers. Biochemistry 20, 7359-7366.
36. Nagle, J.F. (1976) Theory of lipid monolayer and bilayer phase transitions: Effect of headgroup interactions. J. Membr. Biol. 27, 233-250.
37. Yeagle, P.L., Hutton, W.C., Huang, C-h. & Martin, R.B. (1977) Phospholipid head-group conformations; Intermolecular interactions and cholesterol effects. Biochemistry 16, 4344-4349.
38. Shepherd, J.C. & Büldt, G. (1978) Zwitterionic dipoles as dielectric probe for investigating head group mobility in phospholipid membranes. Biochim. Biophys. Acta 514, 83-94.
39. Schindler, H. & Seelig, J. (1973) EPR spectra of spin labels in lipid bilayers. J. Chem. Phys. 59, 1841-1850.