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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Towards capturing cellular complexity: combining encapsulation and macromolecular crowding in a reverse micelle
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Towards capturing cellular complexity: combining encapsulation and macromolecular crowding in a reverse micelle

机译：为了捕获细胞复杂性：在反向胶束中结合封装和大分子挤在一起

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摘要

Confinement and macromolecular crowding are acknowledged to be fundamental for the understanding of biomolecular systems. This computational study combines these two phenomena by investigating a multi-protein system encapsulated in a reverse micelle. Contemporary controversies regarding force field accuracy with respect to hydration in such systems were addressed by scaling the non-bonded, non-charged interaction of water with the surfaces, i.e. protein and surfactant (-scaling). While based on extensive atomistic simulations, our analysis is of mesoscopic nature with a focus on dielectric properties since recent experimental studies have gained insight on protein mutual orientation via dielectric permittivity. We find two dielectric mechanisms, one allowing for parallel and orthogonal protein dipole alignment while the other leads to preferred anti-parallel alignment. Which mechanism actually occurs is decided by the degree of hydration of both the proteins and the capsule interface. We raise the question whether the findings for reverse micelles can be transferred to biological cells. The embedding in the highly polar outside medium plays an important role in the answer.
机译：禁闭和大分子挤在一起是对生物分子系统的理解的基础。该计算研究通过研究封装在反向胶束中的多蛋白质系统来结合这两种现象。通过将水与表面的非粘合的非荷力相互作用缩放，即蛋白质和表面活性剂（-Scaling）通过将关于这种系统中的水合的力场精度的当代关于这种系统中的水合的争议进行解决。虽然基于广泛的原子模拟，但我们的分析是介乎介电性能的介电性质，因为最近的实验研究通过介电常数获得了蛋白质相互取向的洞察力。我们发现两个介电机构，一个允许平行和正交的蛋白质偶极对准，而另一个导致优选的抗平行对准。实际发生的机制是由蛋白质和胶囊界面的水合程度决定的。我们提出质疑反向胶束的发现是否可以转移到生物细胞中。高北极地的嵌入在答案中起着重要作用。

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