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Rabinovich AL, Ripatti PO, Balabaev NK, et al. Molecular dynamics simulations of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to self-consistent field modeling. Phys Rev E Stat Nonlin Soft Matter Phys. 2003;67(1):011909doi: 10.1103/PhysRevE.67.011909.
Rabinovich, A. L., Ripatti, P. O., Balabaev, N. K., & Leermakers, F. A. (2003). Molecular dynamics simulations of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to self-consistent field modeling. Physical review. E, Statistical, nonlinear, and soft matter physics, 67(1), 011909. https://doi.org/10.1103/PhysRevE.67.011909
Rabinovich, A L, et al. "Molecular dynamics simulations of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to self-consistent field modeling." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 67,1 (2003): 011909. doi: https://doi.org/10.1103/PhysRevE.67.011909
Rabinovich AL, Ripatti PO, Balabaev NK, Leermakers FA. Molecular dynamics simulations of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to self-consistent field modeling. Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jan;67(1):011909. doi: 10.1103/PhysRevE.67.011909. Epub 2003 Jan 28. PMID: 12636534.
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Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jan;67(1):011909. doi: 10.1103/PhysRevE.67.011909. Epub 2003 Jan 28.

Molecular dynamics simulations of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to self-consistent field modeling.

Physical review. E, Statistical, nonlinear, and soft matter physics

A L Rabinovich, P O Ripatti, N K Balabaev, F A M Leermakers

Affiliations

  1. Institute of Biology, Karelian Research Center, Russian Academy of Sciences, Pushkinskaja Street 11, Petrozavodsk, 185610, Russia.

PMID: 12636534 DOI: 10.1103/PhysRevE.67.011909

Abstract

Molecular dynamics simulations, using the collision dynamics method, were carried out for hydrated bilayers of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (18:0/18:1 omega 9cis PC, SOPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine (18:0/22:6 omega 3cis PC, SDPC). The simulation cells of the two bilayers consisted of 96 SOPC (or SDPC) molecules and 2304 water molecules: 48 lipid molecules per layer and 24 H2O molecules per lipid. The water was modeled by explicit TIP3P water molecules. The C-H bond-order-parameter -S(CH) profiles of the hydrocarbon tails, the bond orientation distribution functions and the root-mean-square values of the positional fluctuations of the lipid chain carbons were calculated. Simulation results are compared to the available experimental data and to other computer investigations of these lipid molecules. Several results of molecular-level self-consistent field calculations of these bilayers are also presented. Both theoretical methods reveal the same main characteristic features of the order-parameter profiles for the given bilayers. Some aspects of the physical properties of unsaturated lipids and their biological significance are discussed.

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