The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins

doi:10.3390/cryst13030405

	The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins
	Yang, Wentao; Liao, Yucong; Shi, Qi; Sun, Zhaoru
	2023-03-01
发表期刊	CRYSTALS
EISSN	2073-4352
卷号	13 期号:3
发表状态	已发表
DOI	10.3390/cryst13030405
摘要	As the most potent ice recrystallization inhibitors, antifreeze glycoproteins (AFGPs) have been extensively studied since their discovery. However, the molecular mechanism of how they inhibit ice growth remains controversial-notably, which group directly contributes to the binding of AFGPs to ice is hotly debated. Here, we use molecular dynamics simulations to investigate the atomistic details of the binding of AFGP8 to ice. We show that the binding of AFGP8 to ice can be divided into three cases: backbone dominant binding (BDB), disaccharide dominant binding (DDB) and weak binding (WB). Hydrogen-bonding and hydrophobic groups contribute equally to the binding of AFGP8 to ice and synergistically promote the binding. The -CH3 groups promote the contacting of AFGP8 to ice via hydrophobic effect, and the hydrogen-bonding groups anchor AFGP8 to ice surfaces through direct hydrogen bonding with ice. Specially, we verify that the -CONH- groups anchor the backbone of AFGP8 to ice by forming hydrogen bonds with ice surfaces while the -OH groups not only anchor the disaccharide to ice but also slow down the dynamics of the surrounding water. In addition, we reveal that both the backbone and the disaccharide can bind to ice surfaces while the latter is more flexible, which also perturbs the hydrogen bond network of potential ice-like water molecules by swaying in the solution to further enhance its antifreeze activity. This work provides the atomistic details of the ice growth inhibition mechanism of AFGP8, which is helpful for the design of high-efficacy cryoprotectants.
关键词	antifreeze ice growth antifreeze glycoproteins ice recrystallization inhibition
URL	查看原文
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[12104306]
WOS研究方向	Crystallography ; Materials Science
WOS类目	Crystallography ; Materials Science, Multidisciplinary
WOS记录号	WOS:000958389500001
出版者	MDPI
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/292187
专题	物质科学与技术学院物质科学与技术学院_博士生物质科学与技术学院_PI研究组_孙兆茹组
通讯作者	Sun, Zhaoru
作者单位	ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Yang, Wentao,Liao, Yucong,Shi, Qi,et al. The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins[J]. CRYSTALS,2023,13(3).
APA	Yang, Wentao,Liao, Yucong,Shi, Qi,&Sun, Zhaoru.(2023).The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins.CRYSTALS,13(3).
MLA	Yang, Wentao,et al."The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins".CRYSTALS 13.3(2023).