Molecular dynamics study of C-C bond ordering in diacylglycerolipid monolayers

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

doi:10.1117/12.417650

1 February 2001 Molecular dynamics study of C-C bond ordering in diacylglycerolipid monolayers

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

Proceedings Volume 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2001) https://doi.org/10.1117/12.417650
Event: Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2000, St. Petersburg, Russian Federation

Abstract

Molecular dynamics investigation of diacyldlycerolipid (DG) monolayers was carried out. Each lipid molecule contained stearic fatty acid chain (C_18:0) in position 3-D and one of the fatty acid chains C_18:0, C_18:1(omega 9), C_18:2(omega 6), C_18:3(omega 3), C_20:4(omega 6) or C_22:6(omega 3) in position 2-D [for the nomenclature see M. Sundaralingam, Ann. N.Y. Acad. Sci. U.S.A., 195, 324 - 355 (1972)]. A polar head group of the lipid molecules was treated as an effective sphere. 1.5 nanosecond simulations were performed at temperature 303 K for monolayers 18:0/18:1(omega) 9cis DG, 18:0/18:2(omega) 6cis DG, 18:0/18:3(omega) 3cis DG, 18:0/20:4(omega) 6cis DG, 18:0/22:6(omega) 3cis DG and at T equals 326 K for 18:0/18:0 DG monolayer. The monolayers consisted of 48 glycerolipids of the same type arranged in a rectangular simulation cell. The average areas per lipid molecule over the simulations were 65.6 Angstrom² in 18:0/18:0 DG monolayer, 66.2 Angstrom² in 18:0/18:1(omega) 9cis DG, 66.1 angstrom² in 18:0/18:2(omega) 6cis DG, 67.4 angstrom² in 18:0/18:3(omega) 3cis DG, 70.6 angstrom² in 18:0/20:4(omega) 6cis DG and 71.4 Angstrom² in 18:0/22:6(omega) 3cis DG monolayer. The C-C bond orientation distributions and C-C bond order parameter profiles about the monolayer normals were calculated. The C-C bond orientation distribution function widths turned out to be depended on both bond location in the chain and chemical structure of the segment.

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Alexander L. Rabinovich, Pauli O. Ripatti, and Nikolay K. Balabaev "Molecular dynamics study of C-C bond ordering in diacylglycerolipid monolayers", Proc. SPIE 4348, Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (1 February 2001); https://doi.org/10.1117/12.417650

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