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首页> 美国卫生研究院文献>Biophysical Journal >Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations X-Ray and Neutron Scattering Experiments
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Short-Range Order and Collective Dynamics of DMPC Bilayers: A Comparison between Molecular Dynamics Simulations X-Ray and Neutron Scattering Experiments

机译：DMPC双层膜的短程有序和集体动力学：分子动力学模拟X射线和中子散射实验之间的比较

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摘要

We present an extensive comparison of short-range order and short wavelength dynamics of a hydrated phospholipid bilayer derived by molecular dynamics simulations, elastic x-ray, and inelastic neutron scattering experiments. The quantities that are compared between simulation and experiment include static and dynamic structure factors, reciprocal space mappings, and electron density profiles. We show that the simultaneous use of molecular dynamics and diffraction data can help to extract real space properties like the area per lipid and the lipid chain ordering from experimental data. In addition, we assert that the interchain distance can be computed to high accuracy from the interchain correlation peak of the structure factor. Moreover, it is found that the position of the interchain correlation peak is not affected by the area per lipid, while its correlation length decreases linearly with the area per lipid. This finding allows us to relate a property of the structure factor quantitatively to the area per lipid. Finally, the short wavelength dynamics obtained from the simulations and from inelastic neutron scattering are analyzed and compared. The conventional interpretation in terms of the three-effective-eigenmode model is found to be only partly suitable to describe the complex fluid dynamics of lipid chains.
机译：我们提出了通过分子动力学模拟，弹性X射线和非弹性中子散射实验得出的水合磷脂双层分子的短程有序和短波长动力学的广泛比较。在模拟和实验之间比较的数量包括静态和动态结构因子，相互空间映射以及电子密度分布。我们表明，分子动力学和衍射数据的同时使用可以帮助从实验数据中提取实际空间特性，例如每个脂质的面积和脂质链的有序性。此外，我们断言可以从结构因子的链间相关峰计算出链间距离，从而达到较高的准确度。此外，发现链间相关峰的位置不受每个脂质的面积影响，而其相关长度随每个脂质的面积线性降低。这一发现使我们能够定量地将结构因子的性质与每个脂质的面积相关联。最后，分析和比较了从模拟和非弹性中子散射获得的短波长动力学。发现关于三有效本征模式模型的常规解释仅部分适合于描述脂质链的复杂流体动力学。

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