Using coarse-grained molecular dynamics simulations we have explored the effect of α-Synuclein (αSyn) on the structural and mechanical properties of small unilamellar vesicles in the fluid-phase. The study is motivated by observations that a high density of membrane-bound αSyn inhibits the fusion of synthetic small unilamellar vesicles. By combining three-dimensional pressure tensor calculations with our recently developed spherical harmonics fluctuation analysis approach, we show a reduction in membrane surface tension and increased membrane undulations when αSyn is bound to the vesicle’s outer leaflet at a 200:1 L/P. The protein effects these changes by decreasing the negative pressure in the headgroup region of the outer leaflet and increasing the positive pressure throughout the hydrocarbon core.
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机译:使用粗粒度的分子动力学模拟,我们探索了α-突触核蛋白(αSyn)对小的单层囊泡在液相中的结构和力学性能的影响。这项研究的动机是观察到,高密度的膜结合αSyn抑制了合成的单层小囊泡的融合。通过将三维压力张量计算与我们最近开发的球谐波动分析方法相结合,我们发现当αSyn以200:1 L / P的速度结合到囊泡的外部小叶上时,膜表面张力降低并且膜起伏增加。蛋白质通过降低外部小叶的头基区域中的负压并增加整个烃核中的正压来影响这些变化。
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