Molecular dynamics simulations of unsaturated lipids in monolayers: an investigation of bond ordering

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

doi:10.1117/12.347418

5 May 1999 Molecular dynamics simulations of unsaturated lipids in monolayers: an investigation of bond ordering

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

Proceedings Volume 3687, International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (1999) https://doi.org/10.1117/12.347418
Event: International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 1998, St. Petersburg, Russian Federation

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.

Citation Download Citation

Alexander L. Rabinovich, Pauli O. Ripatti, and Nikolay K. Balabaev "Molecular dynamics simulations of unsaturated lipids in monolayers: an investigation of bond ordering", Proc. SPIE 3687, International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 May 1999); https://doi.org/10.1117/12.347418

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