Molecular dynamics investigation of polar diacylglycerolipid monolayers: bond ordering properties

Alexander L. Rabinovich; Pauli O. Ripatti; Nikolay K. Balabaev

doi:10.1117/12.375418

25 January 2000 Molecular dynamics investigation of polar diacylglycerolipid monolayers: bond ordering properties

Alexander L. Rabinovich, Pauli O. Ripatti, Nikolay K. Balabaev

Proceedings Volume 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2000) https://doi.org/10.1117/12.375418
Event: Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 1999, St. Petersburg, Russian Federation

Abstract

Molecular dynamics simulations of six monolayers composed of the molecules 2,3-diacyl-D-glycerolipids that contained stearoyl in the position 3 and stearoyl, oleoyl, linoleoyl, linolenoyl, arachidonoyl or docosahexaenoyl in the position 2 have been carried out; 1.5 nanosecond simulations were performed at T equals 303 K for the monolayers of unsaturated molecules and at T equals 326 K for saturated one. The average areas per lipid molecule over the simulations were 65.6 angstroms² in 18:0/18:0-monolayer, 66.2 angstroms² in 18:0/18:1(omega) 9cis-monolayer, 66.1 angstroms² in 18:0/18:2(omega) 6cis-, 67.4 angstroms² in 18:0/18:3(omega) 3cis-, 70.6 angstroms² in 18:0/20:4(omega) 6cis- and 71.4 angstroms² in 18:0/22:6(omega) 3cis-monolayer. The C-H bond orientation distributions and C-H bond order parameters profiles about the monolayer normals have been calculated. The bond orientation distribution function widths turned out to be depended on both the segment location in the chain and the segment chemical structure. The computer simulation data indicated the widths of the distributions of CH₂-groups located between the double bonds of polyunsaturated chains to be much greater than that of C-H bonds of double bond carbons (broadening effect).

Citation Download Citation

Alexander L. Rabinovich, Pauli O. Ripatti, and Nikolay K. Balabaev "Molecular dynamics investigation of polar diacylglycerolipid monolayers: bond ordering properties", Proc. SPIE 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (25 January 2000); https://doi.org/10.1117/12.375418

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