| 题名 | The low-entropy hydration shell mediated ice-binding mechanism of antifreeze proteins |
| 作者 | |
| 通讯作者 | Yang, Lin; He, Xiaodong |
| 发表日期 | 2024-10
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| DOI | |
| 发表期刊 | |
| ISSN | 0141-8130
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| EISSN | 1879-0003
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| 卷号 | 277 |
| 摘要 | Antifreeze proteins (AFPs) can inhibit ice crystal growth. The ice-binding mechanism of AFPs remains unclear, yet the hydration shells of AFPs are thought to play an important role in modulating the binding of AFPs and ice. Here, we performed all-atom molecular dynamics simulations of an AFP from Choristoneura fumiferana (CfAFP) at four different temperatures, with a focus on analysis at 240 and 300 K, to investigate the dynamic and thermodynamic characteristics of hydration shells around ice-binding surfaces (IBS) and non-ice-binding surfaces (NIBS). Our results revealed that the dynamics of CfAFP hydration shells were highly heterogeneous, with its IBS favoring a less dense and more tetrahedral solvation shell, and NIBS hydration shells having opposite features to those of the IBS. The IBS of nine typical hyperactive AFPs were found to be in pure low-entropy hydration shell region, indicating that low-entropy hydration shell region of IBS and the tetrahedral arrangements of water molecules around them mediate the ice-binding mechanism of AFPs. It is because the entropy increase of the low-entropy hydration shell around IBS, while the higher entropy water molecules at NIBS most likely prevent ice crystal growth. These findings provide new mechanistic insights into the ice-binding of AFPs. © 2024 Elsevier B.V. |
| 收录类别 | |
| 语种 | 英语
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| 学校署名 | 其他
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| 资助项目 | Lin Yang is indebted to Daniel Wagner from the Weizmann Institute of Science and Liyong Tong from the University of Sydney for their guidance. Lin Yang is grateful for his research experience in the Weizmann Institute of Science for inspiration. The authors acknowledge the financial support from the Shenzhen Science and Technology Program (Grant No. KQTD2016112814303055), Science Foundation of the National Key Laboratory of Science and Technology on Advanced Composites in Special Environments. L.Yang and X.H. conceived the project. S.G. L.Yang, C.H. L.S. S.J. X.M. B.Z. and L.Y. collected and analyzed the data. S.G. and C.H. wrote a Python program and analysis scripts. S.G. performed all the calculations. S.G. and L.Yang wrote the paper. All authors discussed the results and contributed to revising it.Lin Yang is indebted to Daniel Wagner from the Weizmann Institute of Science and Liyong Tong from the University of Sydney for their guidance. Lin Yang is grateful for his research experience in the Weizmann Institute of Science for inspiration. The authors acknowledge the financial support from the Shenzhen Science and Technology Program (Grant No. KQTD2016112814303055 ), Science Foundation of the National Key Laboratory of Science and Technology on Advanced Composites in Special Environments .
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| 出版者 | |
| EI入藏号 | 20243316869202
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| EI主题词 | Crystal growth
; Entropy
; Hydration
; Molecular dynamics
; Molecules
; Proteins
; Shells (structures)
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| EI分类号 | Structural Members and Shapes:408.2
; Thermodynamics:641.1
; Physical Chemistry:801.4
; Organic Compounds:804.1
; Atomic and Molecular Physics:931.3
; Crystal Growth:933.1.2
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| ESI学科分类 | BIOLOGY & BIOCHEMISTRY
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| 来源库 | EV Compendex
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| 引用统计 | |
| 成果类型 | 期刊论文 |
| 条目标识符 | http://sustech.caswiz.com/handle/2SGJ60CL/807044 |
| 专题 | 工学院_系统设计与智能制造学院 南方科技大学 |
| 作者单位 | 1.National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin; 150080, China 2.School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW; 2006, Australia 3.School of Electronics and Information Engineering, Harbin Institute of Technology, Harbin; 150080, China 4.Key Laboratory of Functional Inorganic Material Chemistry (Ministry of Education) and School of Chemistry and Materials Science, Heilongjiang University, Harbin; 150001, China 5.School of System Design and Intelligent Manufacturing, Southern University of Science and Technology, Shenzhen; 518055, China 6.Shenzhen STRONG Advanced Materials Research Institute Co. Ltd., Shenzhen; 518035, China |
| 推荐引用方式 GB/T 7714 |
Guo, Shuai,Yang, Lin,Hou, Chengyu,et al. The low-entropy hydration shell mediated ice-binding mechanism of antifreeze proteins[J]. International Journal of Biological Macromolecules,2024,277.
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| APA |
Guo, Shuai.,Yang, Lin.,Hou, Chengyu.,Jiang, Shenda.,Ma, Xiaoliang.,...&He, Xiaodong.(2024).The low-entropy hydration shell mediated ice-binding mechanism of antifreeze proteins.International Journal of Biological Macromolecules,277.
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| MLA |
Guo, Shuai,et al."The low-entropy hydration shell mediated ice-binding mechanism of antifreeze proteins".International Journal of Biological Macromolecules 277(2024).
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| 条目包含的文件 | 条目无相关文件。 | |||||
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