Differential Effects of Sequence-Local versus Nonlocal Charge Patterns on Phase Separation and Conformational Dimensions of Polyampholytes as Model Intrinsically Disordered Proteins

Tanmoy Pal, Jonas Wessén, Suman Das, Hue Sun Chan
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Abstract

Conformational properties of intrinsically disordered proteins (IDPs) are governed by a sequence-ensemble relationship. To differentiate the impact of sequence-local versus sequence-nonlocal features of an IDP's charge pattern on its conformational dimensions and its phase-separation propensity, the charge "blockiness'' $\kappa$ and the nonlocality-weighted sequence charge decoration (SCD) parameters are compared for their correlations with isolated-chain radii of gyration ($R_{\rm g}$s) and upper critical solution temperatures (UCSTs) of polyampholytes modeled by random phase approximation, field-theoretic simulation, and coarse-grained molecular dynamics. SCD is superior to $\kappa$ in predicting $R_{\rm g}$ because SCD accounts for effects of contact order, i.e., nonlocality, on dimensions of isolated chains. In contrast, $\kappa$ and SCD are comparably good, though nonideal, predictors of UCST because frequencies of interchain contacts in the multiple-chain condensed phase are less sensitive to sequence positions than frequencies of intrachain contacts of an isolated chain, as reflected by $\kappa$ correlating better with condensed-phase interaction energy than SCD.
序列局部电荷模式与非局部电荷模式对作为本征无序蛋白模型的多聚两性离子的相分离和构象尺寸的不同影响
固有无序蛋白(IDP)的构象特性受序列-组合关系的支配。为了区分 IDP 的电荷模式的序列局部特征和序列非局部特征对其构象尺寸和相分离倾向的影响,我们研究了电荷的 "阻塞性"$\kappa$和非局部特征$\kappa$、比较了电荷 "阻塞性"$\kappa$和非局部加权序列电荷装饰(SCD)参数与随机相近似、场理论模拟和粗粒度分子动力学模拟的多聚物的孤立链辐射回旋(R_\{rm g}$s)和上临界溶液温度(UCST)的相关性。SCD 在预测 $R_{\rm g}$ 方面优于 $\kappa$,因为 SCD 考虑了接触阶的影响,即非位性对孤立链尺寸的影响。相比之下,$\kappa$和SCD对UCST的预测虽然不是理想的,但也相当不错,因为多链凝聚相中链间接触的频率对序列位置的敏感性低于孤立链链内接触的频率,这反映在$\kappa$与凝聚相相互作用能的相关性优于SCD。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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