Molecular dynamics simulations of monolayers containing polyene lipids of biomembranes

Nikolay K. Balabaev; Alexander L. Rabinovich; Pauli O. Ripatti; Vasilii V. Kornilov

doi:10.1117/12.299596

1 January 1998 Molecular dynamics simulations of monolayers containing polyene lipids of biomembranes

Nikolay K. Balabaev, Alexander L. Rabinovich, Pauli O. Ripatti, Vasilii V. Kornilov

Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299596
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

Abstract

Molecular dynamics simulations of some lipid monolayers with unbranched polyene chains have been carried out. The simulation system consists of 24 lipid molecules arranged in a rectangular simulation cell, with periodic boundary conditions in the surface plane (X, Y directions). An sn-1-stearoyl (18:0) diacylglycerols that contained fatty acyl chains with (1) 22 carbon atoms and 6 double bonds cis in the sn-2 position-docosahexaenoyl (22:6(n-3) cis) and (2) 20 carbon atoms and 4 double bonds-cis n the sn-2-position-arachidonoyl (20:4(n-6) cis) have been studied at temperatures of 295 K. It has been shown that some important properties of bond ordering of hydrocarbon chains of lipid molecules in monolayer are similar to those of the isolated lipid molecules.

Citation Download Citation

Nikolay K. Balabaev, Alexander L. Rabinovich, Pauli O. Ripatti, and Vasilii V. Kornilov "Molecular dynamics simulations of monolayers containing polyene lipids of biomembranes", Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); https://doi.org/10.1117/12.299596

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