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Proceedings Paper

Comparative investigation of lipid membrane systems
Author(s): Alexander L. Rabinovich; Pauli O. Ripatti; Nikolay K. Balabaev; Frans A. M. Leermakers
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Paper Abstract

Molecular dynamics (MC) simulations of bilayers consisted of (1) phosphatidylcholines (PC) and (2) diacylglycerolipids (DG), and lattice-based molecular-level self-consistent field (SCF) calculations of the model lipid bilayers were carried out. Lipid molecules with acyl chains of 18:0/18:0, 18:0/18:1(omega) 9cis, 18:0/18:2(omega) 6cis, 18:0/18:3(omega) 3cis, 18:0/20:4(omega) 6cis, 18:0/22:6(omega) 3cis were investigated. The C-H and C-C bond order parameter (-SCH, SCC) profiles of the hydrocarbon tails, the bond orientation distribution functions, the root-mean-square values of the positional fluctuations of the lipid chain carbons were calculated. The theoretical results are compared with the available experimental data. The main qualitatively characteristic features of the properties of bilayer with lipid chains of a given chemical structure show up in both the MD and in the SCF results. The key physical properties of lipid bilayers that are composed of unsaturated lipids are discussed from a theoretical perspective.

Paper Details

Date Published: 18 February 2002
PDF: 13 pages
Proc. SPIE 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (18 February 2002); doi: 10.1117/12.456257
Show Author Affiliations
Alexander L. Rabinovich, Karelian Research Ctr. (Russia)
Pauli O. Ripatti, Karelian Research Ctr. (Russia)
Nikolay K. Balabaev, Institute of Mathematical Problems in Biology (Russia)
Frans A. M. Leermakers, Wageningen Univ. (Netherlands)

Published in SPIE Proceedings Vol. 4627:
Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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