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Towards Simulations of Outer Membrane Proteins in Lipopolysaccharide Membranes

机译:模拟脂多糖膜中的外膜蛋白

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Atomistic simulations of the outer membrane of Pseudomonas aeruginosa constituted of monolayers with 64 LPS molecules and 160 PE molecules were performed. The Amber96 force field and our extensions of the Glycam93 force field were used together with periodic boundary conditions the smooth Particle Mesh Ewald method. Simulation derived properties of LPS membranes are shown to exhibit good agreement with available experimental data within the time scale simulated, chosen force field and simulation conditions. The molecular model used offers an accurate representation the high asymmetry and low fluidity characteristics of outer membranes
机译:对由具有64个LPS分子和160个PE分子的单层构成的铜绿假单胞菌的外膜进行了原子模拟。将Amber96力场和Glycam93力场的扩展与周期性边界条件(平滑粒子网格Ewald方法)一起使用。 LPS膜的模拟得出的特性显示出与模拟的时间范围,选定的力场和模拟条件内的可用实验数据具有良好的一致性。所使用的分子模型可准确表示外膜的高不对称性和低流动性

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