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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Salt-induced effects on natural and inverse DPPC lipid membranes: Molecular dynamics simulation
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Salt-induced effects on natural and inverse DPPC lipid membranes: Molecular dynamics simulation

机译：盐诱导对天然和逆DPPC脂膜的影响：分子动力学模拟

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摘要

Molecular dynamics (MD) simulations of a dipalmitoylphosphatidylcholine (DPPC) bilayer and its neutral inverse-phosphocholine equivalent (DPCPe) were performed to find salt-induced effects on their surface structure and the nature of ion-lipid interactions. We found that the area per lipid is not considerably affected by the inversion, but the deuterium order parameter of carbon atoms in the region of carbonyl carbons changes dramatically. MD simulations indicate that Ca2+ ions can bind to the surface of both DPPC and DPCPe membranes, but K+ ions do not bind to them. In the case of Na+, however, the ions can bind to natural lipids but not to the inverse ones. Also, our results demonstrate that the hydration level of CPe bilayers is substantially lower than PC bilayers and the averaged orientation of water dipoles in the region of CPe headgroups is effectively inverted compared to PC lipids. This might be important in the interaction of the bilayer with its biological environment. Furthermore, it was found for the CPe bilayers that the enhanced peaks of the electrostatic potential profiles shift further away from the bilayer center relative to those of PC bilayers. This behavior makes the penetration of cations into the bilayer more difficult and possibly explains the experimentally observed enhanced release rates of anionic compounds in the CPe membrane.
机译：进行分子动力学（MD）模拟Dipalmitoylphosal磷酰胺（DPPC）双层及其中性反磷光啉当量（DPCPE）以发现对其表面结构的盐诱导的影响和离子脂质相互作用的性质。我们发现，每脂质的面积没有大幅度的反演影响，但碳基碳原子的氘命令参数急剧变化。 MD模拟表明Ca2 +离子可以与DPPC和DPCPE膜的表面结合，但K +离子不与它们结合。然而，在Na +的情况下，离子可以与天然脂质结合，但不与逆脂质结合。此外，我们的结果表明CPE双层的水合水平基本上低于PC双层，与PC脂质相比，CPE头组区域中的水偶极子的平均取向得到有效地倒置。这在双层与其生物环境中的相互作用中可能是重要的。此外，找到了CPE双层，即静电电位轮廓的增强峰相对于PC双层相对于PC双层的远离双层中心移动。这种行为使阳离子渗透到双层更加困难，并且可能解释了CPE膜中的实验观察到的阴离子化合物的增强释放速率。

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