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Molecular dynamic simulation of Ca2+-ATPase interacting with lipid bilayer membrane

机译:Ca 2 + -ATPase与脂质双层膜相互作用的分子动力学模拟

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In biomedical and drug delivery treatments, protein Ca-ATPase in the lipid bilayer (plasma) membrane plays a key role by reducing multidrug resistance of the cancerous cells. The lipid bilayer membrane and the protein Ca-ATPase were simulated by utilising the Gromacs software and by applying the all-atom/united atom and coarse-grained models. The initial structure of Ca-ATPase was derived from X-ray diffraction and electron microscopy patterns and was placed in a simulated bilayer membrane of dipalmitoylphosphatidylcholine. The conformational changes were investigated by evaluating the root mean square deviation, root mean square fluctuation, order parameter, diffusion coefficients, partial density, thickness and area per lipid.
机译:在生物医学和药物递送治疗中,脂质双层(质膜)中的蛋白质Ca-ATPase通过降低癌细胞的多药耐药性发挥关键作用。利用Gromacs软件并应用全原子/联合原子和粗粒度模型对脂质双层膜和Ca-ATPase蛋白进行了模拟。 Ca-ATPase的初始结构由X射线衍射和电子显微镜观察得出,并置于二棕榈酰磷脂酰胆碱的模拟双层膜中。通过评价均方根偏差,均方根波动,阶次参数,扩散系数,部分密度,厚度和每脂质面积来研究构象变化。

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