4.8 Article

Dynamic Electric Field Alignment Determines the Water Rotational Motion around Protein

期刊

ACS CATALYSIS
卷 -, 期 -, 页码 -

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.2c07405

关键词

-

向作者/读者索取更多资源

In this study, we investigated the relationship between water rotational dynamics and the exerted internal electric field using molecular dynamics simulation. We found that the rotation of water molecules synchronizes with the reorientation of the overall electric field. Furthermore, the rotational dynamics are influenced by the reorientation of the local electric field within the hydration layer.
Water rotational dynamics in biomolecular solution is crucial to evaluating and controlling biomolecule stability. In this molecular dynamics simulation (MD) study on lysozyme solutions, we present how the exerted internal electric field determines water rotational dynamics. We find that the relaxation time of water rotation is equivalent to that of the reorientation of the exerted overall electric field for every single water molecule, regardless of its translation mode. Namely, water molecular rotation synchronizes with the exerted field reorientation. We also map the reorientation process of the electric field at fixed points relative to protein in the solution, which displays the local hydration dynamics commensurate with the reported time-dependent fluorescence Stokes shift (TDFSS) measurements. Comparing the spatial distribution of local field reorientation relaxation time with that of rotational relaxation time, we further suggest that water rotation dynamics are subject to the reorientation of the local overall field within the hydration layer. While outside the hydration layer, the relaxation time of the local electric field reorientation is short enough (subpicosecond) to assume the delta function, showing the electric force with randomly changing orientation is applied to each water molecule.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据