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在蛋白质表面探测分子间和静电相互作用时,以氧化为基础的磁性共溶剂的理论和应用

Yusuke Okuno¹, Charles D Schwieters^1,2, Zhilin Yang³

¹Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520, United States.

Journal of the American Chemical Society

|November 8, 2022

概括

溶剂对磁放松增强 (sPRE) 显示蛋白相互作用和静电潜力. 这项研究澄清了sPRE的解释,并介绍了使用氧化物共溶剂探测长距离和短距离相互作用的方法.

科学领域:

生物物理化学
结构生物学
计算化学

背景情况:

使用氧化共溶剂的溶剂对磁放松增强剂 (sPRE) 提供了对蛋白质变质化的原子层次见解.
sPRE已被用于确定蛋白质中的残留特异性有效近表面静电电位 (φ_ENS).

研究的目的:

探索sPRE与氧化物共溶物的不同特性.
为解释sPRE和衍生 φ_ENS提供新的见解.
为了能够探测远程和短程静电相互作用.

主要方法:

研究了纵向 (Γ₁) 和横向 (Γ₂) sPRE率的场和粘度依赖性.
分析了光谱密度J(0),扩散常数和正常化间旋分离之间的关系.
评估了使用 Γ₂,J(0), Γ₁,或 r^-6_norm的四种不同的方法,后者来自磁场依赖的 Γ₁和 Γ₂.

主要成果:

纵向的sPRE速率 (Γ₁) 与横向速率 (Γ₂) 不一样,显示出对光谱仪场和粘度的强烈依赖.
光谱密度J(0) 与相对转换扩散常数相反,并与r^-4_norm相关.
吸引性分子间相互作用缩短了电子-质子向量的有效相关时间.

结论:

评估的四个φ_ENS数量允许研究长距离和短距离的静电相互作用.
对折叠和内在无序的蛋白质模型进行了实验.
通过Poisson-Boltzmann理论计算的理论 φ_ENS潜力进行比较,可以验证实验结果.

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