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Influence of Charge Regulation and Charge Heterogeneity on Complexation between Weak Polyelectrolytes and Weak Proteins Near Isoelectric Point
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2020-10-13 , DOI: 10.1002/mats.202000054 Rituparna Samanta 1 , Venkat Ganesan 1
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2020-10-13 , DOI: 10.1002/mats.202000054 Rituparna Samanta 1 , Venkat Ganesan 1
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A combination of constant pH method and single chain in mean field simulations is employed to probe the influence of charge regulation and charge heterogeneities on the bridging characteristics of dissociable polyelectrolytes on globular proteins. By adopting a coarse‐grained representation of proteins as spherical particles, the influence of charge patches on the polyelectrolyte bridging probabilities near protein isoelectric points and in regimes in which the net charge of the protein is the same sign as that of the polyelectrolytes is probed. The results demonstrate that in the presence of dissociable polyelectrolytes, the probability of bridging of proteins capable of charge regulation is higher relative to proteins which are completely dissociated. For homogeneously charged proteins and/or proteins with weak charge heterogeneities, partially dissociated polyelectrolytes are seen to exhibit enhanced bridging characteristics compared to completely dissociated polyelectrolytes. In contrast, for proteins exhibiting strong charge heterogeneities, dissociable polyelectrolytes are seen to exhibit weaker bridging compared to completely dissociated polyelectrolytes.
中文翻译：
电荷调节和电荷异质性对等电点附近弱聚电解质与弱蛋白质之间络合的影响
在平均场模拟中，采用恒定pH方法和单链相结合的方法来探索电荷调节和电荷异质性对球形蛋白质上可解离的聚电解质桥接特性的影响。通过采用蛋白质的粗粒表示形式（球形颗粒），可以探究电荷斑块对蛋白质等电点附近以及蛋白质的净电荷与聚电解质的净符号相同的情况下聚电解质桥接概率的影响。结果表明，在存在可离解的聚电解质的情况下，相对于完全离解的蛋白质，具有电荷调节能力的蛋白质桥连的可能性更高。对于带均匀电荷的蛋白质和/或具有弱电荷异质性的蛋白质，与完全解离的聚电解质相比，部分解离的聚电解质表现出增强的桥联特性。相反，对于表现出强电荷异质性的蛋白质，与完全解离的聚电解质相比，可解离的聚电解质表现出较弱的桥联。
更新日期：2020-10-13
中文翻译：
电荷调节和电荷异质性对等电点附近弱聚电解质与弱蛋白质之间络合的影响
在平均场模拟中，采用恒定pH方法和单链相结合的方法来探索电荷调节和电荷异质性对球形蛋白质上可解离的聚电解质桥接特性的影响。通过采用蛋白质的粗粒表示形式（球形颗粒），可以探究电荷斑块对蛋白质等电点附近以及蛋白质的净电荷与聚电解质的净符号相同的情况下聚电解质桥接概率的影响。结果表明，在存在可离解的聚电解质的情况下，相对于完全离解的蛋白质，具有电荷调节能力的蛋白质桥连的可能性更高。对于带均匀电荷的蛋白质和/或具有弱电荷异质性的蛋白质，与完全解离的聚电解质相比，部分解离的聚电解质表现出增强的桥联特性。相反，对于表现出强电荷异质性的蛋白质，与完全解离的聚电解质相比，可解离的聚电解质表现出较弱的桥联。
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