Polyunsaturated fatty acids in lipid bilayers: intrinsic and environmental contributions to their unique physical properties.

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TitlePolyunsaturated fatty acids in lipid bilayers: intrinsic and environmental contributions to their unique physical properties.
Publication TypeJournal Article
Year of Publication2002
AuthorsFeller, SE, Gawrisch, K, Mackerell, AD
JournalJ Am Chem Soc
Volume124
Issue2
Pagination318-26
Date Published2002 Jan 16
ISSN0002-7863
KeywordsComputer Simulation, Lipid Bilayers, Models, Biological, Models, Chemical, Molecular Conformation, Phosphatidylcholines, Quantum Theory, Thermodynamics
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.

Alternate JournalJ. Am. Chem. Soc.
PubMed ID11782184
Grant ListGM5150-01 / GM / NIGMS NIH HHS / United States