ANALYSIS AND MODELING OF COMPLEX LIVING SYSTEMS
Permeability of lipid membranes. A molecular dynamic study
D. V. Zlenko, P. M. Krasilnikov
Moscow State University, Biological Faculty, MSU, 1, building 12, GSP-1, Leninskiye Gory, Moscow, 119991, Russia
A correct model of lipid molecule (distearoylphosphatidylcholine, DSPC) and lipid membrane in water was constructed. Model lipid membrane is stable and has a reliable energy distribution among degrees of freedom. Also after equilibration model system has spatial parameters very similar to those of real DSPC membrane in liquid-crystalline phase. This model was used for studying of lipid membrane permeability to oxygen and water molecules and sodium ion. We obtained the values for transmembrane mobility and diffusion coefficients profiles, which we used for effective permeability coefficients calculation. We found lipid membranes to have significant diffusional resistance to penetration not only by charged particles, such as ions, but also by nonpolar molecules, such as oxygen molecule. We propose theoretical approach for calculation of particle flow across a membrane, as well as methods for estimation of distribution coefficients between bilayer and water phase.
molecular modeling, lipid membranes, permeability, diffusion.
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D. V. Zlenko, P. M. Krasilnikov, “Permeability of lipid membranes. A molecular dynamic study”, Computer Research and Modeling, 1:4 (2009), 423–436
Citation in format AMSBIB
\by D.~V.~Zlenko, P.~M.~Krasilnikov
\paper Permeability of lipid membranes. A molecular dynamic study
\jour Computer Research and Modeling
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