电荷调节和电荷补丁分布都可以在同电点的错误侧驱动吸附
Raju Lunkad1, Fernando L Barroso da Silva2,3, Peter Košovan1
1Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 128 43 Prague, Czech Republic.
Journal of the American Chemical Society
|January 20, 2022
概括
在同电点附近的蛋白质多电解质复合是由电荷补丁 (CP) 和电荷调节 (CR) 机制解释的. 这两种机制都有助于吸附,它们的联合存在增强了相互作用.
科学领域:
- 生物物理
- 材料科学
- 计算化学
背景情况:
- 在同电点 (pI) 附近的蛋白质-多电解质复合不太清楚.
- 现有的理论包括充电补丁 (CP) 机制和充电调节 (CR) 机制.
- 这些机制为蛋白质吸附在相反电荷的表面提出了不同的解释.
研究的目的:
- 在蛋白质-多电解质相互作用中区分CP和CR机制.
- 研究CP和CR机制对吸附的联合作用.
- 开发不同pH值的蛋白质多电解质相互作用的预测框架.
主要方法:
- 人工和多电解质之间的模拟相互作用.
- 分析的具有不同的酸性和性残留物排列 (块状和交替).
- 研究了pH对电荷调节能力和双极时刻的影响.
主要成果:
- 无论是CP还是CR机制都独立地促进了PI的"错误"侧的吸附.
- 同时存在的CP和CR机制增强了吸附.
- 这两种机制的缺失阻止了吸附.
- 对于溶酶来说,在生理pH下,CP占主导地位,而在pI附近,CR更为显著.
结论:
- 这项研究为了解蛋白质多电解质复合提供了一个统一的框架.
- CP和CR机制都起着至关重要的作用,它们的相对重要性因pH和蛋白质特性而异.
- 开发的框架可以预测蛋白质-多电解质相互作用,并协调相互矛盾的文献发现.
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