Biomolecular Simulations with the Transferable Potentials for Phase Equilibria: Extension to Phospholipids

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• 作者：Navendu Bhatnagar ; Ganesh Kamath ; Jeffrey J. Potoff
• 刊名：Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：August 29, 2013
• 年：2013
• 卷：117
• 期：34
• 页码：9910-9921
• 全文大小：613K
• 年卷期：v.117,no.34(August 29, 2013)
• ISSN：1520-5207

文摘

The Transferable Potentials for Phase Equilibria (TraPPE) is extended to zwitterionic and charged lipids including phosphatidylcholine (PC), phosphatidylethanolamine (PE), phosphatidylserine (PS), and phosphatidylglycerol (PG). The performance of the force field is validated through isothermal鈥搃sobaric ensemble (NPT) molecular dynamics simulations of hydrated lipid bilayers performed with the aforementioned head groups combined with saturated and unsaturated alkyl tails containing 12鈥?8 carbon atoms. The effects of water model and sodium ion parameters on the performance of the lipid force field are determined. The predictions of the TraPPE force field for the area per lipid, bilayer thickness, and volume per lipid are within 1鈥?% of experimental values. Key structural properties of the bilayer, such as order parameter splitting in the sn-2 chain and X-ray form factors, are found to be in close agreement with experimental data.