University of Illinois at Chicago
PVS paper CLA-lipid copy.pdf (7.06 MB)

Conjugated Double Bonds in Lipid Bilayers: A Molecular Dynamic Simulation Study

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journal contribution
posted on 2011-08-04, 00:00 authored by Guijun Zhao, P.V. Subbaiah, See-Wing Chiu, Erik Jakobsson, H.L. Scott
Conjugated linoleic acids (CLA) are found naturally in dairy products. Two isomers of CLA, that differ only in the location of cis and trans double bonds, are found to have distinct and different biological effects. The cis 9 trans 11 (C9T11) isomer is attributed to have the anti-carcinogenic effects, while the trans 10 cis 12 (T10C12) isomer is believed to be responsible for the anti-obesity effects. Since dietary CLA are incorporated into membrane phospholipids, we have used Molecular Dynamics (MD) simulations to investigate the comparative effects of the two isomers on lipid bilayer structure. Specifically, simulations of phosphatidylcholine lipid bilayers in which the sn-2 chains contained one of the two isomers of CLA were performed. Force field parameters for the torsional potential of double bonds were obtained from ab initio calculations. From the MD trajectories we calculated and compared structural properties of the two lipid bilayers, including areas per molecule, density profiles, thickness of bilayers, tilt angle of tail chains, order parameters profiles, radial distribution function (RDF) and lateral pressure profiles. The main differences found between bilayers of the two CLA isomers, are (1) the order parameter profile for C9T11 has a dip in the middle of sn-2 chain while the profile for T10C12 has a deeper dip close to terminal of sn-2 chain, and (2) the lateral pressure profiles show differences between the two isomers. Our simulation results reveal localized physical structural differences between bilayers of the two CLA isomers that may contribute to different biological effects through differential interactions with membrane proteins or cholesterol.


HLS, GJ, SC, and EJ were supported by NIH Grant Number PHS 2 PN2 EY016570B from the National Institutes of Health through the NIH Roadmap for Medical Research. PVS was supported by NIH Grant Numbers DK78165 and HL 68585


Publisher Statement

NOTICE: this is the author’s version of a work that was accepted for publication in Chemistry and Physics of Lipids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemistry and Physics of Lipids, [Vol 164, Issue 3, (March 2011)] DOI: 10.1016/j.chemphyslip.2011.02.002. The original publication is available at




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