Drug-membrane interactions studied by molecular dynamics simulation: Size dependence of diffusion

Drug Design and Discovery

Volumn 13, Issue 3-4, 1996, Pages 135-141

  Bassolino, Donna ^a   Alper, Howard ^a   Stouch, Terry R ^a  

^a BRISTOL MYERS SQUIBB   (United States)

Author keywords

Bioavailability; Diffusion; Lipid bilayer; Membrane permeation; Molecular dynamics

Indexed keywords

BIOAVAILABILITY; CONFERENCE PAPER; DIFFUSION; LIPID BILAYER; MEMBRANE TRANSPORT; MOLECULAR DYNAMICS; MOLECULAR SIZE;

BIOLOGICAL AVAILABILITY; CELL MEMBRANE PERMEABILITY; DIFFUSION; LIPID BILAYERS; MODELS, CHEMICAL;

EID: 0029896615     PISSN: 10559612     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper

References (28)

1. Alper, H.E., Bassolino, D. and Stouch, T.R. (1993B) The Limiting Behavior of Water Hydrating a Phospholipid Monolayer: A Computer Simulation Study, Journal of Chemical Physics, 99, 5547-5559.
2. Alper, H.E., Bassolino, D. and Stouch, T.R. (1993) Computer Simulations of a phospholipid Monolayer/ Water System: The Effect of Long range forces on Water structure and dynamics. Journal of Chemical Physics, 98, 9798-9807.
3. Alper, H.E. and Terry R. Stouch (1995) Orientation and Diffusion of a Drug Analog in Biomembranes: Molecular Dynamics Simulations. Journal of Physical Chemistry, 99, 5724-5731.
4. Bassolino, D., Alper, H.E. and Stouch, T.R. (1993) Solute Diffusion in Lipid Bilayer Membranes: An Atomic Level Study by Molecular Dynamics Simulation. Biochemistry, 32, 12624-12637.
5. Bassolino, D., Alper, H.E. and Stouch, T.R. (1995a) The effect of solute size on the permeation/diffusion through lipid bilayer membranes: A molecular dynamics study. J.A.C.S., - in review.
6. Bassolino, D., Alper, H.E. and Stouch T.R. (1995b) Mechanism of Solute Diffusion though Lipid Bilayer Membranes by Molecular Dynamics Simulation. J. Amer Chem. Soc., 117, 4118-4129.
7. DeYoung, L.R. and Dill, K.A. (1988) Solute partitioning into Lipid Bilayer membranes. Biochemistry, 27, 5281-5289.
8. Dix, J.A., Diamond, J.M. and Kivelson, D. (1974) Translational Diffusion Coefficient and Partition Coefficient of a Spin-Labeled Solute in Lecithin Bilayer Membranes Proceedings of the National Academy of Science USA. 71, 474-478.
9. Dix, J.A., Kivelson, D. and Diamond, J.M. (1978) Molecular motions of small molecules in lecithin bilayers. J Membrane Biol. 40, 315-342.
10. Franks, N.P. (1976) Structural Analysis of Hydrated Egg Lecithin and Cholesterol Bilayers. J. Mol Biol., 100, 345-358.
11. Ladbrooke, B.D. and Chapman, D. (1969). Chem. Phys. Lipids, 3, 304.
12. Lau, K., Alper, H., Thacher, T. and Stouch, T. (1994) Effects of switching functions on the behavior of liquid water in molecular dynamics simulations. The Journal of Physical Chemistry, 94, 8587-8791.
13. Lieb, W.R. and Stein, W.D. (1969) Biological membranes behave as non-porous polymer sheets with respect to the diffusion of non-electrolytes. Nature, 224, 240-243.
14. Lieb, W.R. and Stein, W.D. (1986) Non-Stokesian Nature of Transverse Diffusion within human red cell membranes. J. Membrane Biol., 92, 111-119.
15. Marrinks, S.-J. and Berendsen, H.J.C. (1994) Simulation of Water Transport through a Lipid Membrane. Journal of Physical Chemistry, 98, 4155.
16. Müller-Plathe, F., Rogers, S.C. and van Gunsteren, W.F. (1992b) Computational Evidence for anomalous diffusion of small molecules in amorphous polymers. Chem. Phys. Letts., 199, 237-243.
17. Overton, E. (1899) Vierteljahrsschr. Naturforsch. Ges. Zuerich, 44, 88-135.
18. Pant, P.V.K. and Boyd, R.H. (1993) Molecular dynamics simulation of diffusion of small penetrants in polymers. Macromolecules, 679-686.
19. Seelig, A. and Seelig, J. (1974). The dynamic structure of phospholipids measured by deuterium NMR. Biochemistry, 13, 4839.
20. Seelig, J. and Seelig, A. (1980) Lipid Conformation in model membranes and biological membranes. Quarterly Reviews of Biophysics, 13, 19-61.
21. Stouch, T.R. (1993) Lipid Membrane Structure and Dynamics Studied by All-Atom Molecular Dynamics Simulations of Hydrated Phospholipid Bilayers. Molecular Simulations, 10, 317-345.
22. Stouch, T.R., Alper, H.E. and Bassolino, D. (1994) Supercomputing Studies of Biomembranes. International Journal of Supercomputer Applications, 8, 6-23.
23. Stouch, T.R. and Bassolino, D.A. (1995) Movement of small molecules in lipid bilayers: Molecular Dynamics simulation studies. in Membrane Structure and Dynamics K. Merz & B. Roux, Eds. Birkhauser, Boston, MA.
24. Stouch, T.R., Ward, K.B., Altseri, A. and Hagler, A.T. (1991) Simulations of Lipid Crystals: Characterization of the Potential Energy Functions and Parameters for Lecithin Molecules. Journal of Computational Chemistry, 123, 1033-1046.
25. Verler, L. (1967). Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Leonard-Jones Molecules. Physical Review, 159, 98-103.
26. Walter, A. and Gutknecht, J. (1986) Permeability of small molecules though lipid bilayer membranes. J. Membrane Biol., 90, 207-217.
27. Williams, D.E. and Stouch, T.R. (1993) Characterization of Force Fields for Lipid Molecules: Applications to Crystal Structures. Journal of Computational Chemistry, 14, 1066-1076.
28. Yoon, D.Y., Smith, G.D. and Matsuda, T. (1993) A Comparison of United Atom and an Explicit Atom model in the simulation of polymethylene, J. Chem. Phys., 98.