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Kinetic Screening of Nuclease Activity using Nucleic Acid Probes
Published on: November 1, 2019
葡萄球菌核酶的高介电常数被编码在它的结构架构中
Garrett B Goh1, Bertrand García-Moreno E, Charles L Brooks
1Department of Chemistry, University of Michigan, 930 North University, Ann Arbor, Michigan 48109, USA.
Journal of the American Chemical Society
|November 17, 2011
概括
葡萄球菌核酶表现出内在的高介电常数 (20-30),不被突变显著改变. 这种由骨干波动引起的内在性质解释了观察到的pK (a) 转移在埋藏的残留物中.
科学领域:
- 生物物理学的生物物理.
- 蛋白质结构和动态 蛋白质结构和动态
- 计算生物学 计算生物学
背景情况:
- 在蛋白质中埋藏的电离残留物可能会显著改变pK (a) 值.
- 以前的研究表明,需要高蛋白质介电常数 (≥10) 来解释这些变化,可能是由于局部结构变化.
研究的目的:
- 从第一原理计算葡萄球菌核酶 (Δ+PHS) 和其突变的介电常数.
- 为了研究在连续静电计算中观察到的高表面介电常数的起源.
主要方法:
- 使用Kirkwood-Fröhlich方程进行第一原理介电常数计算.
- 对葡萄球菌核酶 Δ+PHS 变体和 Lys-66,Asp-66 和 Glu-66 突变进行了计算.
- 分析了围绕66号残留物的介电常数的空间依赖性.
主要成果:
- 葡萄球菌核酶具有自然高的介电常数 (20-30).
- 这种高介电常数在很大程度上独立于66号残留物和残留物电离化的突变.
- 66残留物周围的微环境显示介电常数约为10,与之前的连续计算一致.
结论:
- 葡萄球菌核酶的内在高介电常数归因于其结构固有的骨干波动.
- 这种内在性质为连续电静态模型所需的明显高介电常数提供了另一种解释.
- 这些发现为蛋白质静电学和埋藏残留物的行为提供了新的见解.
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