Share Email Print
cover

Proceedings Paper

Molecular dynamics simulations of isolated molecules of polyunsaturated lipids
Author(s): Nikolay K. Balabaev; Alexander L. Rabinovich; Pauli O. Ripatti
Format Member Price Non-Member Price
PDF $14.40 $18.00

Paper Abstract

Molecular dynamics simulations of the lipids with unbranched polyene chains, (18:0)/(18:1(n- 9)cis), (18:0)/(18:2(n-6)cis), (18:0)/(18:3(n-3)cis), (18:0)/(20:4(n-6)cis), (18:0)/(22.6(n-3)cis), have been carried out. The potential energy function set used included the energy of nonbonded interactions, deformation of bond lengths (bond-stretching), valence angles (angle- bending), torsion angles, out-of-plane fluctuations of the double bonds and the carbonyl groups. All the hydrogens were treated explicitly. A polar head group was treated as an effective sphere with a Van der Waals interaction with the chain atoms. At temperatures about 300 K the mean number of conformational transitions per torsional angle in polyenoic acyls is higher than those for stearoyl. Some structural and dynamical properties of the molecules (the distribution of angle between `long' axes of the molecule two hydrocarbon tails) have been discussed.

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: 10.1117/12.299597
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)


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)

© SPIE. Terms of Use
Back to Top