Molecular dynamics simulation of a dipalmitoylphosphatidylcholine bilayer with NaCl

Biophysical Journal

Volumn 84, Issue 6, 2003, Pages 3743-3750

  Pandit, Sagar A ^a   Bostick, David ^a   Berkowitz, Max L ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

DIPALMITOYLPHOSPHATIDYLCHOLINE; ELECTROLYTE; SODIUM CHLORIDE; WATER;

ARTICLE; BILAYER MEMBRANE; BINDING AFFINITY; DEHYDRATION; DENSITY; ELECTRICITY; HYDRATION; MOLECULAR DYNAMICS; SIMULATION; SURFACE PROPERTY;

EID: 0037678992     PISSN: 00063495     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0006-3495(03)75102-9     Document Type: Article

References (30)

1. Berendsen, H., D. van der Spoel, and R. van Drunen. 1995. GROMACS: a message-passing parallel molecular dynamics implementation. Comp. Phys. Comm. 91:43-56.
2. 2 at zwitterionic interfaces. Biochem. 36:14512-14530.
3. Berger, O., O. Edholm, and F. Jahnig. 1997. Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature. Biophys. J. 72: 2002-2013.
4. Binder, H., and O. Zschörnig. 2002. The effect of metal cations on the phase behavior and hydration characteristics of phospholipid membranes. Chem. Phys. Lipids. 115:39-61.
5. Cevc, G. 1990. Membrane electrostatics. Biochim. Biophys. Acta. 1031: 311-382.
6. Egberts, E., and H. J. C. Berendsen. 1988. Molecular dynamics simulation of a smectic liquid crystal with atomic detail. J. Chem. Phys. 89:3718-3732.
7. Eisenberg, M., T. Gresalfi, T. Riccio, and S. McLaughlin. 1979. Adsorption of monovalent cations to bilayer membranes containing negative phospholipids. Biochemistry. 18:5213-5223.
8. Ermakov, Y. A., A. Z. Averbakh, A. I. Yusipovich, and S. Sukharev. 2001. Dipole potential indicate restructuring of the membrane interface induced by Gadolinium and Beryllium ions. Biophys. J. 80:1851-1862.
9. Essmann, U., L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen. 1995. A smooth particle mesh Ewald method. J. Chem. Phys. 103:8577-8593.
10. Garidel, P., A. Blume, and W. Hübner. 2000. A Fourier transform infrared spectroscopic study of the interaction of alkaline earth cations with the negatively charged phospholipid 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol. Biochim. Biophys. Acta. 1466:245-259.
11. Groves, J. T., S. G. Boxer, and H. M. McConnell. 2000. Lateral reorganization of fluid lipid membranes in response to the electric field produced by a buried charge. J. Phys. Chem. 104:11409-11415.
12. Hess, B., H. Bekker, H. J. C. Berendsen, and J. G. E. M. Fraaige. 1997. LINCS: a linear constraint solver for molecular simulations. J. Comp. Chem. 18:1463-1472.
13. Huang, J., J. E. Swanson, A. R. G. Dibble, A. K. Hinderliter, and G. W. Feigenson. 1993. Nonideal mixing of phosphatidylserine and phosphatidylcholine in fluid lamellar phase. Biophys. J. 64:413-425.
14. 2+-binding to retinal lipid membranes: consequences for lipid organization. Biophys. J. 78:3011-3018.
15. Lindahl, E., B. Hess, and D. van der Spoel. 2001. GROMACS 3.0: a package for molecular simulation and trajectory analysis. J. Mol. Mod. 7:306-317.
16. Macdonald, P. M., and J. Seelig. 1988. Anion binding to neutral and positively charged lipid membranes. Biochemistry. 27:6769-6775.
17. Makino, K., T. Yamada, M. Kimura, T. Oka, H. Ohshima, and T. Kondo. 1991. Temperature- and ionic strength-induced conformational changes in the lipid head group region of liposomes as suggested by ζ-potential data. Biophys. Chem. 41:175-183.
18. McLaughlin, S. 1977. Membrane potentials at membrane-solution interfaces. Curr. Topics Membr. Trans. 9:71-144.
19. McLaughlin, S. 1989. The electrostatic properties of membranes. Annu. Rev. Biophys. Biophys. Chem. 18:113-136.
20. Nose, S., and M. L. Klein. 1983. Constant pressure molecular dynamics for molecular systems. Mol. Phys. 50:1055-1076.
21. Ohki, S., and K. Arnold. 2000. A mechanism for ion-induced lipid vesicle fusion. Coll. Surf. B Biointer. 18:83-97.
22. Ohki, S., N. Düzgüneş, and K. Leonards. 1982. Phospholipid vesicle aggregation: effect of monovalent and divalent ions. Biochemistry. 21:2127-2133.
23. Ohki, S., and R. Kurland. 1981. Surface potential of phosphatidylserine monolayers. II. Divalent and monovalent ion binding. Biochim. Biophys. Acta. 645:170-176.
24. Papahadjopoulos, D. 1968. Surface properties of acidic phospholipids: interaction of monolayers and hydrated liquid crystals with uni- and bivalent metal ions. Biochim. Biophys. Acta. 163:240-254.
25. Parrinello, M., and A. Rahman. 1981. Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appl. Phys. 52:7182-7190.
26. Rappolt, M., G. Pabst, H. Amenitsch, and P. Laggner. 2001. Salt-induced phase separation in the liquid crystalline phase of phosphatidylcholine. Coll. Surf. A Physiochem. Eng. Aspects. 183-185:171-181.
27. Ross, M., C. Steinem, H.-J. Galla, and A. Janshoff. 2001. Visualization of chemical and physical properties of calcium-induced domains in DPPC/DPPS Langmuir-Blodgett layers. Langmuir. 17:2437-2445.
28. Tatulian, S. A. 1987. Binding of alkaline-earth metal cations and some anions to phosphatidylcholine liposomes. Eur. J. Biochem. 170:413-420.
29. Tieleman, D. P., and H. J. C. Berendsen. 1996. Molecular dynamics simulations of fully hydrated DPPC with different macroscopic boundary conditions and parameters. J. Chem. Phys. 105:4871-4880.
30. 2+ on bilayers of various negatively charged phospholipids and their mixtures with phosphatidylcholine. Biochim. Biophys. Acta. 512:84-96.