Temperature‐Dependent Atomic Models of Detergent Micelles Refined against Small‐Angle X‐Ray Scattering Data,Angewandte Chemie International Edition

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Temperature‐Dependent Atomic Models of Detergent Micelles Refined against Small‐Angle X‐Ray Scattering Data
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-04-18 , DOI: 10.1002/anie.201713303
Miloš T. Ivanović ₁ , Linda K. Bruetzel ₂ , Jan Lipfert ₂ , Jochen S. Hub _{1,

3}

Affiliation

Surfactants have found a wide range of industrial and scientific applications. In particular, detergent micelles are used as lipid membrane mimics to solubilize membrane proteins for functional and structural characterization. However, an atomic‐level understanding of surfactants remains limited because many experiments provide only low‐resolution structural information on surfactant aggregates. In this work, small‐angle X‐ray scattering is combined with molecular dynamics simulations to derive fully atomic models of two maltoside micelles at temperatures between 10 °C and 70 °C. The micelles take the shape of general tri‐axial ellipsoids and decrease in size and aggregation number with increasing temperature. Density profiles of hydrophobic groups and water along the three principal axes reveal that the minor micelle axis closely mimics lipid membranes. The results suggest that coupling atomic simulations with low‐resolution data allows the structural characterization of surfactant aggregates.

中文翻译：

针对小角度X射线散射数据精制的洗涤剂胶束的温度相关原子模型

表面活性剂已经发现了广泛的工业和科学应用。特别地，去污剂胶束用作脂质膜模拟物，以溶解膜蛋白以进行功能和结构表征。但是，由于许多实验仅提供有关表面活性剂聚集体的低分辨率结构信息，因此对表面活性剂的原子水平的了解仍然有限。在这项工作中，将小角度X射线散射与分子动力学模拟相结合，以在10°C至70°C的温度下获得两个麦芽糖苷胶束的完全原子模型。胶束呈一般的三轴椭圆形，随着温度的升高其尺寸和聚集数减小。沿着三个主轴线的疏水基团和水的密度分布图表明，较小的胶束轴线紧密地模拟了脂质膜。结果表明，将原子模拟与低分辨率数据结合起来可以对表面活性剂聚集体进行结构表征。

更新日期：2018-04-18

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