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Phase behavior of supported lipid bilayers: A systematic study by coarse-grained molecular dynamics simulations

机译:支持的脂质双层的相行为:粗粒分子动力学模拟的系统研究

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摘要

Solid-supported lipid bilayers are utilized by experimental scientists as models for biological membranes because of their stability. However, compared to free standing bilayers, their close proximity to the substrate may affect their phase behavior. As this is still poorly understood, and few computational studies have been performed on such systems thus far, here we present the results from a systematic study based on molecular dynamics simulations of an implicit-solvent model for solid-supported lipid bilayers with varying lipid-substrate interactions. The attractive interaction between the substrate and the lipid head groups that are closest to the substrate leads to an increased translocation of the lipids from the distal to the proximal bilayer-leaflet. This thereby leads to a transbilayer imbalance of the lipid density, with the lipid density of the proximal leaflet higher than that of the distal leaflet. Consequently, the order parameter of the proximal leaflet is found to be higher than that of the distal leaflet, the higher the strength of lipid interaction is, the stronger the effect. The proximal leaflet exhibits gel and fluid phases with an abrupt melting transition between the two phases. In contrast, below the melting temperature of the proximal leaflet, the distal leaflet is inhomogeneous with coexisting gel and fluid domains. The size of the fluid domains increases with increasing the strength of the lipid interaction. At low temperatures, the inhomogeneity of the distal leaflet is due to its reduced lipid density.
机译:固体支持的脂质双层由于其稳定性而被实验科学家用作生物膜的模型。但是,与自支撑双层相比,它们与基材的紧密距离可能会影响其相态。到目前为止,对这种系统的了解还很少,并且在此类系统上几乎没有进行任何计算研究,因此,在此,我们介绍基于分子动力学模拟的系统研究的结果,该分子动力学模拟是针对具有可变脂质的固体支持的脂质双层的隐式溶剂模型底物相互作用。底物与最接近底物的脂质头基团之间的吸引相互作用导致脂质从远端双层叶向近端双层叶的转运增加。因此,这导致脂质密度的跨双层失衡,近端小叶的脂质密度高于远端小叶的脂质密度。因此,发现近端小叶的有序参数高于远端小叶的有序参数,脂质相互作用的强度越高,效果越强。近端小叶表现出凝胶相和流体相,在两相之间具有突然的熔融转变。相反,在近端小叶的熔化温度以下,远端小叶与凝胶和流体域共存是不均匀的。流体域的大小随着脂质相互作用强度的增加而增加。在低温下,远端小叶的不均匀性是由于其降低的脂质密度所致。

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