Molecular Dynamics Simulations of Bilayers Containing Mixtures of Sphingomyelin with Cholesterol and Phosphatidylcholine with Cholesterol

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• 作者：Zhancheng Zhang ; Shreyas Y. Bhide ; Max L. Berkowitz
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：November 8, 2007
• 年：2007
• 卷：111
• 期：44
• 页码：12888 - 12897
• 全文大小：412K
• 年卷期：v.111,no.44(November 8, 2007)
• ISSN：1520-5207

文摘

We performed six molecular dynamics simulations: three on hydrated bilayers containing pure phospholipidsand three on hydrated bilayers containing mixtures of these phospholipids with cholesterol. The phospholipidsin our simulations were SSM (sphingomyelin containing a saturated 18:0 acyl chain), OSM (sphingomyelinwith an unsaturated 18:1 acyl chain), and POPC (palmitoyloleoylphosphatidylcholine containing one saturatedand one unsaturated chain). Data from our simulations were used to study systematically the effect of cholesterolon phospholipids that differed in their headgroup and tail composition. In addition to the structural analysis,we performed an energetic analysis and observed that energies of interaction between cholesterol andneighboring SM molecules are similar to the energies of interaction between cholesterol and POPC. We alsoobserved that the interaction energy between cholesterol and neighboring lipids cannot be used for thedetermination of which lipids are involved in the creation of a complex.