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A Monte Carlo study of giant vesicle morphologies in nonequilibrium environments
Biophysical Journal ( IF 3.2 ) Pub Date : 2021-09-08 , DOI: 10.1016/j.bpj.2021.09.005
Mitja Drab 1 , Žiga Pandur 2 , Samo Penič 3 , Aleš Iglič 1 , Veronika Kralj-Iglič 4 , David Stopar 2
Affiliation  

It is known that giant vesicles undergo dynamic morphological changes when exposed to a detergent. The solubilization process may take multiple pathways. In this work, we identify lipid vesicle shape dynamics before the solubilization of 1,2-dioleoyl-sn-glycero-3-phosphocholine giant vesicles with Triton X-100 (TR) detergent. The violent lipid vesicle dynamics was observed with laser confocal scanning microscopy and was qualitatively explained via a numerical simulation. A three-dimensional Monte Carlo scheme was constructed that emulated the nonequilibrium conditions at the beginning stages of solubilization, accounting for a gradual addition of TR detergent molecules into the lipid bilayers. We suggest that the main driving factor for morphology change in lipid vesicles is the associative tendency of the TR molecules, which induces spontaneous curvature of the detergent inclusions, an intrinsic consequence of their molecular shape. The majority of the observed lipid vesicle shapes in the experiments were found to correspond very well to the numerically calculated shapes in the phase space of possible solutions. The results give an insight into the early stages of lipid vesicle solubilization by amphiphilic molecules, which is nonequilibrium in nature and very difficult to study.



中文翻译:

非平衡环境中巨囊泡形态的蒙特卡罗研究

众所周知,当暴露于洗涤剂时,巨大的囊泡会发生动态的形态变化。增溶过程可能采取多种途径。在这项工作中,我们在 1,2-dioleoyl- sn溶解之前确定了脂质囊泡的形状动力学。-glycero-3-phosphocholine 巨型囊泡与 Triton X-100 (TR) 去污剂。用激光共聚焦扫描显微镜观察了剧烈的脂质囊泡动力学,并通过数值模拟进行了定性解释。构建了一个三维蒙特卡罗方案,该方案模拟了溶解开始阶段的非平衡条件,说明了将 TR 洗涤剂分子逐渐添加到脂质双层中。我们认为脂质囊泡形态变化的主要驱动因素是 TR 分子的缔合趋势,这会导致洗涤剂包合物的自发弯曲,这是它们分子形状的内在结果。发现实验中观察到的大多数脂质囊泡形状与可能解决方案的相空间中的数值计算形状非常吻合。这些结果让我们深入了解了两亲分子溶解脂质囊泡的早期阶段,这在本质上是不平衡的,而且很难研究。

更新日期:2021-10-19
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