Influence of Charge Regulation and Charge Heterogeneity on Complexation between Polyelectrolytes and Proteins
Influence of Charge Regulation and Charge Heterogeneity on Complexation between Polyelectrolytes and Proteins
复制标题
电荷调节和电荷异质性对聚电解质与蛋白质络合的影响
DOI：
10.1021/acs.jpcb.0c02007
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Ganesan, Venkat
中科院分区：
文献类型：
--
作者：
Samanta, Rituparna;Halabe, Avni;Ganesan, Venkat
我们采用平均场方法中的单链和恒定pH蒙特卡罗框架相结合，比较了电荷调节和电荷异质性对溶液中聚电解质对蛋白质的吸附和桥联特性的影响。通过采用将蛋白质粗粒度表示为球形颗粒并嵌入一个简单的框架来探测电荷异质性，我们探讨了电荷斑、颗粒的净电荷、蛋白质上正负电荷的比率对净吸附的影响以及聚电解质的桥连概率。我们的结果表明，与具有相同固定电荷的蛋白质相比，电荷调节增加了两个粒子之间桥连的可能性。随着蛋白质电荷斑数量的增加，电荷调节的影响先增大后减小。还发现蛋白质的正负电荷比和净电荷的增加会增加聚电解质吸附和桥连的倾向。
We employed a combination of single chain in mean field methodology and constant pH Monte Carlo framework to compare the influence of charge regulation and charge heterogeneity on the adsorption and bridging characteristics of polyelectrolytes in solution on proteins. By adopting a coarse-grained representation of the proteins as spherical particles and embedding a simple framework for probing charge heterogeneities, we probe the influence of charge patches, net charge of the particle, the ratio of positive to negative charges on the proteins on the net adsorption, and bridging probabilities of polyelectrolytes. Our results demonstrate that charge regulation increases the probability of bridging between two particles when compared to proteins with the same fixed charge. The influence of charge regulation first increases and then decreases with an increase in the number of charge patches of proteins. An increase in the ratio of positive to negative charges and the net charge of the protein are also seen to increase the propensity for polyelectrolyte adsorption and bridging.