Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Währingerstr. 17, A-1090 Vienna, Austria.
Phys Chem Chem Phys. 2018 Sep 12;20(35):22932-22945. doi: 10.1039/c8cp03422b.
In this computational study, we investigate the behaviour of a protein in water encapsulated in a zwitterionic/neutral reverse micelle as a cellular mimetic. Addressing the discussion if current force fields are apt to correctly describe crowded/encapsulated environments, we apply an upscaling of the non-bonded, non-electrostatic interactions of protein and/or surfactants with the water component. Based on the thorough analysis of single-particle rotational motion of water and ubiquitin molecules we find retardation near the interfaces and a bulk-like core. This single-particle analysis is contrasted with the study of collective micellar structure and dynamics. We report a novel mechanism of depolarization inside the RM under the general LeChatelier principle of reverse micelle adaptation to the surrounding low-dielectric immersion medium. The relation of this mechanism to other mechanisms of minimum polarization in RMs is discussed.
在这项计算研究中，我们研究了一种蛋白质在水包封的两性离子/中性反胶束中的行为，作为细胞模拟物。针对当前力场是否适合正确描述拥挤/包封环境的讨论，我们对蛋白质和/或表面活性剂与水成分的非键、非静电相互作用进行了扩展。基于对水和泛素分子的单粒子旋转运动的深入分析，我们发现界面附近和类似本体的核心区域存在延迟。这种单粒子分析与胶束集体结构和动力学的研究形成对比。我们报告了在普遍的勒夏特里尔原理下，反胶束适应周围低介电浸没介质的情况下，RM 内部去极化的一种新机制。讨论了这种机制与 RM 中其他最小极化机制的关系。
