防冻蛋白和细胞色素P450蛋白水化层重取向动力学的比较分析

IF 1.2 4区 化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Hongfeng Yu, Qiang Zhang, W. Zhuang
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引用次数: 0

摘要

防冻蛋白(AFPs)通过一种基本上难以捉摸的机制抑制冰的再结晶。AFPs水合水的动力学及其与防冻活性的关系尚未得到最终确定。本文中,我们通过模拟和理论,与蛋白质细胞色素P450(CYP)相比,研究了云杉芽虫烟毛虫AFP第一水合层中的水重新定向动力学。供体水分子周围潜在受体水分子的增加导致水分子之间氢键交换的加速。因此,AFP活性区域周围的水分子的跳跃重新定向被加速。由于氢键交换的相互耦合和激发,随着氢键交换的加速,氢键网络的重排和水的骨架重新定向也被加速。因此,AFP的水重新定向动力学比CYP更快。该研究结果为防冻蛋白提供了一个新的物理图像,并对防冻蛋白的防冻机制有了新的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comparative analysis of hydration layer reorientation dynamics of antifreeze protein and protein cytochrome P450
Antifreeze proteins (AFPs) inhibit ice re-crystallization by a mechanism remaining largely elusive. Dynamics of AFPs’ hydration water and its involvement in the antifreeze activity have not been identified conclusively. We herein, by simulation and theory, examined the water reorientation dynamics in the first hydration layer of an AFP from the spruce budworm, Choristoneura fumiferana, compared with a protein cytochrome P450 (CYP). The increase of potential acceptor water molecules around donor water molecules leads to the acceleration of hydrogen bond exchange between water molecules. Therefore, the jump reorientation of water molecules around the AFP active region is accelerated. Due to the mutual coupling and excitation of hydrogen bond exchange, with the acceleration of hydrogen bond exchange, the rearrangement of the hydrogen bond network and the frame reorientation of water are accelerated. Therefore, the water reorientation dynamics of AFP is faster than that of CYP. The results of this study provide a new physical image of antifreeze protein and a new understanding of the antifreeze mechanism of antifreeze proteins.
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来源期刊
Chinese Journal of Chemical Physics
Chinese Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
1.90
自引率
10.00%
发文量
2763
审稿时长
3 months
期刊介绍: Chinese Journal of Chemical Physics (CJCP) aims to bridge atomic and molecular level research in broad scope for disciplines in chemistry, physics, material science and life sciences, including the following: Theoretical Methods, Algorithms, Statistical and Quantum Chemistry Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, Photochemistry Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation Processes Surfaces, Interfaces, Single Molecules, Materials and Nanosciences Polymers, Biopolymers, and Complex Systems Other related topics
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