Share Email Print

Proceedings Paper

Molecular dynamics simulations of unsaturated lipids in monolayers: an investigation of bond ordering
Author(s): Alexander L. Rabinovich; Pauli O. Ripatti; Nikolay K. Balabaev
Format Member Price Non-Member Price
PDF $17.00 $21.00

Paper Abstract

Molecular dynamics simulations of model lipid monolayers of 2,3-diacyl-D-glycerolipids [using the nomenclature of M. Sundaralingam, Ann. N.Y. Acad. Sci. U.S.A., 195, 324-355 (1972)], that contained stearoyl in the position 3 and oleoyl, linoleoyl or linolenoyl in the position 2, have been carried out. One nanosecond simulations were performed at T equals 295 K. C-C and C-H bond order parameter profiles and the bond orientation distributions about the monolayers normals have been calculated. The relation of the distributions to the order parameters was analyzed in terms of maxima and widths of the distributions. The cis double bond order parameter is found to be more high than those of adjacent single C-C bonds. The bond orientation distribution function widths depend on both the segment location in the chain and the segment chemical structure. The widths of the two distributions of C-H bonds of the cis double bond segment in linoleoyl and linolenoyl molecules are much smaller than that obtained for CH2 group located between the double bonds.

Paper Details

Date Published: 5 May 1999
PDF: 7 pages
Proc. SPIE 3687, International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 May 1999); doi: 10.1117/12.347418
Show Author Affiliations
Alexander L. Rabinovich, Institute of Biology (Russia)
Pauli O. Ripatti, Institute of Biology (Russia)
Nikolay K. Balabaev, Institute of Mathematical Problems in Biology (Russia)

Published in SPIE Proceedings Vol. 3687:
International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

© SPIE. Terms of Use
Back to Top
Sign in to read the full article
Create a free SPIE account to get access to
premium articles and original research
Forgot your username?