硬冠和软冠中蛋白质分布、构象和动力学的差异：对蛋白质和粒子静电的依赖,Physical Chemistry Chemical Physics

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硬冠和软冠中蛋白质分布、构象和动力学的差异：对蛋白质和粒子静电的依赖
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-02-16 , DOI: 10.1039/d2cp05936c
Hwankyu Lee ₁

Affiliation

我们对 9 nm 厚的蛋白质层进行全原子分子动力学模拟，该蛋白质层由血清白蛋白 (SA) 或 SA 和免疫球蛋白 gamma-1 的混合物组成，在 10 nm 大小的阳离子、阴离子和中性聚苯乙烯颗粒上形成. 超过一半的蛋白质密集集中在距离颗粒表面约 3 nm 的范围内，而较少的蛋白质广泛分布在距离颗粒 3-9 nm 的范围内。这与作为与粒子相邻的第一层的硬电晕和作为松散蛋白质网络的软电晕的实验观察相比较。蛋白质的构象和扩散率在层的不同位置有所不同，并且在一定程度上取决于蛋白质和粒子静电。这些，结合自由能计算，表明蛋白质和颗粒电荷不会显着改变蛋白质-颗粒结合的强度，但会影响层中蛋白质的分布。特别是，游离蛋白质与蛋白质和颗粒的复合物的结合比与其中任何一种的结合更强，显示出已经吸附的蛋白质和颗粒的协同作用。这有助于解释关于在硬日冕中比在软日冕中形成更致密的蛋白质层和更强的蛋白质-蛋白质相互作用的实验观察结果。

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Differences in protein distribution, conformation, and dynamics in hard and soft coronas: dependence on protein and particle electrostatics

We perform all-atom molecular dynamics simulations of a 9 nm-thick protein layer, which consists of serum albumin (SA) or a mixture of SA and immunoglobulin gamma-1, formed on 10 nm-sized cationic, anionic, and neutral polystyrene particles. More than half of the proteins are densely concentrated within a distance of ∼3 nm from the particle surface, while fewer proteins are broadly distributed in the range of 3–9 nm from the particle. This compares favorably with the experimental observations of a hard corona as the first layer adjacent to the particle and a soft corona as a loose protein-network. The conformation and diffusivity of the proteins vary in different positions of the layer, and are to an extent dependent on the protein and particle electrostatics. These, combined with free energy calculations, show that the protein and particle charges do not significantly modify the strength of protein–particle binding but do influence the distribution of proteins in the layer. In particular, a free protein more strongly binds to the complex of a protein and particle than to either one, showing the synergistic effect of already adsorbed proteins and a particle. This helps explain the experimental observation regarding the formation of a denser protein layer and the stronger protein–protein interaction in the hard corona than the soft corona.

更新日期：2023-02-16

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