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A computer simulation approach to quantify the true area and true area compressibility modulus of biological membranes

机译:一种计算机模拟方法,用于量化生物膜的真实面积和真实面积压缩模量

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摘要

We present a new computational approach to quantify the area per lipid and the area compressibility modulus of biological membranes. Our method relies on the analysis of the membrane fluctuations using our recently introduced coupled undulatory (CU) mode [Tarazona et al., J. Chem. Phys. 139, 094902 (2013)], which provides excellent estimates of the bending modulus of model membranes. Unlike the projected area, widely used in computer simulations of membranes, the CU area is thermodynamically consistent. This new area definition makes it possible to accurately estimate the area of the undulating bilayer, and the area per lipid, by excluding any contributions related to the phospholipid protrusions. We find that the area per phospholipid and the area compressibility modulus features a negligible dependence with system size, making possible their computation using truly small bilayers, involving a few hundred lipids. The area compressibility modulus obtained from the analysis of the CU area fluctuations is fully consistent with the Hooke's law route. Unlike existing methods, our approach relies on a single simulation, and no a priori knowledge of the bending modulus is required. We illustrate our method by analyzing 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine bilayers using the coarse grained MARTINI force-field. The area per lipid and area compressibility modulus obtained with our method and the MARTINI forcefield are consistent with previous studies of these bilayers
机译:我们提出了一种新的计算方法来量化每个脂质的面积和生物膜的面积可压缩模量。我们的方法依赖于使用我们最近引入的耦合波动(CU)模式对膜波动进行分析[Tarazona等,J。Chem。物理139,094902(2013)],它提供了模型膜弯曲模量的极佳估计。与投影面积不同,投影面积广泛用于膜的计算机模拟中,而CU面积在热力学上是一致的。通过排除与磷脂突起有关的任何贡献,这种新的面积定义使得可以准确估算起伏的双层的面积以及每个脂质的面积。我们发现每个磷脂的面积和面积的可压缩模量对系统尺寸的依赖性可忽略不计,这使得使用真正的小双层分子(涉及数百个脂质)进行计算成为可能。通过分析CU面积波动获得的面积压缩模量与胡克定律路线完全一致。与现有方法不同,我们的方法依赖于单个模拟,并且不需要先验的弯曲模量知识。我们通过使用粗糙的MARTINI力场分析1-棕榈酰基-2-油酰基-sn-甘油-3-磷酸胆碱双层来说明我们的方法。用我们的方法和MARTINI力场获得的每脂质面积和面积可压缩模量与这些双层的先前研究一致

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