Phospholipid component volumes: determination and application to bilayer structure calculations.
We present a new method for the determination of bilayer structure based on a combination of computational studies and laboratory experiments. From molecular dynamics simulations, the volumes of submolecular fragments of saturated and unsaturated phosphatidylcholines in the liquid crystalline state have been extracted with a precision not available experimentally. Constancy of component volumes, both among different lipids and as a function of membrane position for a given lipid, have been examined. The component volumes were then incorporated into the liquid crystallographic method described by Wiener and White (1992. Biophys. J. 61:434-447, and references therein) for determining the structure of a fluid-phase dioleoylphosphatidylcholine bilayer from x-ray and neutron diffraction experiments.
Armen
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Department of Chemistry, Whitman College, Walla Walla, Washington 99362 USA.
Uitto
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Feller
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D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D003461:Crystallography; D008051:Lipid Bilayers / Q000737:chemistry*; D008956:Models, Chemical; D009502:Neutrons; D016011:Normal Distribution; D010713:Phosphatidylcholines / Q000737:chemistry*; D012542:Scattering, Radiation; D013329:Structure-Activity Relationship; D014961:X-Ray Diffraction
D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D015060:1,2-Dipalmitoylphosphatidylcholine; C017251:1,2-oleoylphosphatidylcholine; C028694:1-palmitoyl-2-oleoylphosphatidylcholine