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Proceedings Paper

Molecular dynamics simulations of monolayers containing polyene lipids of biomembranes
Author(s): Nikolay K. Balabaev; Alexander L. Rabinovich; Pauli O. Ripatti; Vasilii V. Kornilov
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Paper 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.

Paper Details

Date Published: 1 January 1998
PDF: 4 pages
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); doi: 10.1117/12.299596
Show Author Affiliations
Nikolay K. Balabaev, Institute of Mathematical Problems in Biology (Russia)
Alexander L. Rabinovich, Karelian Scientific Ctr. (Russia)
Pauli O. Ripatti, Karelian Scientific Ctr. (Russia)
Vasilii V. Kornilov, Institute of Mathematical Problems in Biology (Russia)


Published in SPIE Proceedings Vol. 3345:
International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering
Alexander I. Melker, Editor(s)

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