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