The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data.,Chemistry and Physics of Lipids

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The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data.
Chemistry and Physics of Lipids ( IF 3.4 ) Pub Date : 2020-02-12 , DOI: 10.1016/j.chemphyslip.2020.104892
Drew Marquardt ₁ , Frederick A Heberle ₂ , Jianjun Pan ₃ , Xiaolin Cheng ₄ , Georg Pabst ₅ , Thad A Harroun ₆ , Norbert Kučerka ₇ , John Katsaras ₈

Affiliation

Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, Canada; Department of Physics, University of Windsor, Windsor, ON, Canada.
Department of Chemistry, University of Tennessee, Knoxville, TN 37996, USA.
Department of Physics, University of South Florida, Tampa, FL USA.
Division of Medicinal Chemistry and Pharmacognosy, The Ohio State University, Columbus, OH, USA.
University of Graz, Institute of Molecular Biosciences, Biophysics Division, 8010 Graz, Austria.
Department of Physics, Brock University, St. Catharines, ON, Canada.
Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, Dubna, Russia and Department of Physical Chemistry of Drugs, Faculty of Pharmacy, Comenius University in Bratislava, Slovakia.
Department of Physics, Brock University, St. Catharines, ON, Canada; The Bredesen Center, University of Tennessee, Knoxville, TN, USA; Shull Wollan Center, Oak Ridge National Laboratory, Oak Ridge, TN, USA; Large Scale Structures Group, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN, USA; Department of Physics and Astronomy, University of Tennessee, Knoxville, TN, USA.

We present the detailed structural analysis of polyunsaturated fatty acid-containing phospholipids namely, 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (PDPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC). A newly developed molecular dynamics (MD) simulation parsing scheme for lipids containing fatty acids with multiple double bonds was implemented into the scattering density profile (SDP) model to simultaneously refine differently contrasted neutron and X-ray scattering data. SDP analyses of scattering data at 30 °C yielded lipid areas of 71.1 Å2 and 70.4 Å2 for PDPC and SDPC bilayers, respectively, and a model free analysis of PDPC at 30 °C resulted in a lipid area of 72 Å2. In addition to bilayer structural parameters, using area-constrained MD simulations we determined the area compressibility modulus, KA, to be 246.4 mN/m, a value similar to other neutral phospholipids.

中文翻译：

通过对中子和X射线散射数据进行联合优化，获得多不饱和脂质双层的结构。

我们目前对含有多不饱和脂肪酸的磷脂进行详细的结构分析，即1-棕榈酰基-2-十二碳六烯酰基-sn-甘油-3-磷酸胆碱（PDPC）和1-硬脂酰基-2-十二碳六烯酰基-sn-甘油-3-磷酸胆碱（ SDPC）。将新开发的分子动力学（MD）模拟解析方案用于包含具有多个双键的脂肪酸的脂质，并将其应用于散射密度分布（SDP）模型中，以同时完善不同对比度的中子和X射线散射数据。SDP分析在30°C下的散射数据分别得出PDPC和SDPC双层的脂质面积分别为71.1Å2和70.4Å2，而在30°C下无模型分析PDPC的脂质面积为72Å2。除了双层结构参数外，我们还使用面积受限的MD模拟确定了面积压缩模量KA

更新日期：2020-02-12

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