Related Experiment Video
Updated: Jul 12, 2026

Preparation, Purification, and Use of Fatty Acid-containing Liposomes
Published on: February 9, 2018
Polyunsaturated fatty acids in lipid bilayers: intrinsic and environmental contributions to their unique physical
Scott E Feller1, Klaus Gawrisch, Alexander D MacKerell
1Department of Chemistry, Wabash College, Crawfordsville, Indiana 47933, USA. fellers@wabash.edu
Abstract:
Polyunsaturated lipids are an essential component of biological membranes, influencing order and dynamics of lipids, protein-lipid interaction, and membrane transport properties. To gain an atomic level picture of the impact of polyunsaturation on membrane properties, quantum mechanical (QM) and empirical force field based calculations have been undertaken. The QM calculations of the torsional energy surface for rotation about vinyl-methylene bonds reveal low barriers to rotation, indicating an intrinsic propensity toward flexibility. Based on QM and experimental data, empirical force field parameters were developed for polyunsaturated lipids and applied in a 16 ns molecular dynamics (MD) simulation of a 1-stearoyl-2-docosahexaenoyl-sn-glyerco-3-phosphocholine (SDPC) lipid bilayer. The simulation results are in good agreement with experimental data, suggesting an unusually high degree of conformational flexibility of polyunsaturated hydrocarbon chains in membranes. The detailed analysis of chain conformation and dynamics by simulations is aiding the interpretation of experimental data and is useful for understanding the unique role of polyunsaturated lipids in biological membranes. The complete force field is included as Supporting Information and is available from http://www.pharmacy.umaryland.edu/faculty/amackere/research.html.
Related Concept Videos
What are Lipids?
Structure of Lipids
Structure of Lipids
Asymmetric Lipid Bilayer
What are Lipids?
Non-Polar and Hydrophobic Characteristics of Lipids
Lipids are a structurally and functionally diverse group of hydrocarbons—compounds consisting of carbon and hydrogen atoms. The carbon-carbon and carbon-hydrogen bonds...
Structure of Lipids

