Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450

Hongfeng Yu; Qiang Zhang; Wei Zhuang

doi:10.1063/1674-0068/cjcp2203038

Volume 35 Issue 3

Jun. 2022

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Hongfeng Yu, Qiang Zhang, Wei Zhuang. Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450[J]. Chinese Journal of Chemical Physics , 2022, 35(3): 509-515. doi: 10.1063/1674-0068/cjcp2203038

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Hongfeng Yu, Qiang Zhang, Wei Zhuang. Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450[J]. Chinese Journal of Chemical Physics , 2022, 35(3): 509-515. doi: 10.1063/1674-0068/cjcp2203038

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Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450

doi: 10.1063/1674-0068/cjcp2203038

Hongfeng Yu^{a, b},
Qiang Zhang^{c
,
,},
Wei Zhuang^{a, d
,
,}

a.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
b.
University of Chinese Academy of Sciences, Beijing 100049, China
c.
College of Chemistry and Material Sciences, Inner Mongolia Minzu University, Tongliao 028043, China
d.
Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021, China

More Information

Corresponding author: Qiang Zhang, E-mail: qzhang@imun.edu.cn; Wei Zhuang, E-mail: wzhuang@fjirsm.ac.cn
Received Date: 2022-03-10
Accepted Date: 2022-04-28
Publish Date: 2022-06-27

Abstract

Abstract

Antifreeze proteins (AFPs) inhibit ice recrystallization 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.
- Hydration layer,
- Antifreeze protein,
- Reorientation dynamics

^† Part of Special Topic "Quantum and Classical Dynamics in Chemistry" in the 32nd Chinese Chemical Society Congress.

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References(34)

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