论文标题
使用分子动力学测量的脂质中间酶的平均和高斯曲率
Mean and Gaussian Curvature of Lipid Mesophases measured using molecular dynamics
论文作者
论文摘要
在我们对它们的形成和特性的理解中，测量脂质中间相的平均值和高斯曲率的能力很重要，并且可以在实验和计算上实现。在这里，我们表明可以使用分子动力学模拟来测量曲率，但是结果的可靠性高度依赖于拟合算法的选择，即脂质膜中选择用于拟合的脂质膜中的原子，以及拟合中包含的原子数量。我们将方法的结果与先前研究的L $α$中间机进行比较，然后将方法扩展到Q $ _ {II}^{d} $和H $ _ {II} $中循环的Q $ _ {ii}^{ii} $中，但以前尚未以这种计算方式研究，但在分析和实验中都知道其弯曲率。通过系统地比较我们的结果，我们证明了一种可靠的方法，可以通常使用该方法来测量曲率。
The ability to measure the mean and Gaussian curvature in lipid mesophases is important in our understanding of their formation and properties, and can be achieved both experimentally and computationally. Here we show that curvature can be measured using Molecular Dynamics simulations, however the reliability of the results is highly dependent on the choice of fitting algorithm, the atoms within the lipid membrane that are selected for fitting and the number of atoms that are included in the fit. We compare the results of our method to the L$α$ mesophase as previously studied, and subsequently extend the method to the Q$_{II}^{D}$ and H$_{II}$ mesophase, not previously studied in this way computationally, but whose curvatures are known both analytically and experimentally. By systematically comparing our results, we demonstrate a robust method which can be used in general to measure curvature.
