Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study,The Journal of Physical Chemistry Letters

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Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-04-27 , DOI: 10.1021/acs.jpclett.3c00577
Li Han _{1,

2} , Haipeng Wang _{1,

2} , Wensheng Cai _{1,

2} , Xueguang Shao _{1,

2}

Affiliation

The molecular mechanism underlying inhibition of ice growth by polyproline (PPro), a minimal antifreeze glycoprotein mimic, remains unclear. In this work, the change in the structure of water during the growth of ice in PPro solutions was investigated using a combination of near-infrared spectroscopy and molecular dynamics (MD) simulations. The results show that only high concentrations of PPro solutions can effectively inhibit ice growth, as indicated by the variation in the spectral intensity of ice with time. When PPro exhibits an antifreeze effect, the spectral intensity of hydrated water associated with PPro in a solution is weakened. The experiments and MD simulations reveal that the quantity of the interfacial water between the ice crystal and the hydrophobic groups of PPro progressively reaches a plateau. Most significantly, we present clear evidence that the stable existence of this interfacial water is critical for the antifreeze activity of PPro.

中文翻译：

聚脯氨酸通过界面水与冰结合的机制：实验和理论研究

聚脯氨酸 (PPro)（一种最小的抗冻糖蛋白模拟物）抑制冰生长的分子机制仍不清楚。在这项工作中，结合使用近红外光谱和分子动力学 (MD) 模拟，研究了 PPro 溶液中冰生长过程中水结构的变化。结果表明，只有高浓度的 PPro 溶液才能有效抑制冰的生长，正如冰的光谱强度随时间的变化所表明的那样。当 PPro 表现出抗冻作用时，溶液中与 PPro 结合的水合水的光谱强度减弱。实验和 MD 模拟表明，冰晶和 PPro 疏水基团之间的界面水量逐渐达到一个平台。最重要的是，

更新日期：2023-04-27

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