AI 中文总结
该研究通过分子动力学模拟发现聚糖周围水的四面体有序性是其抗冻的关键，验证了纤维素以四面体几何结合冰面的假设，为设计纤维素基抗冻材料提供了依据。
AI 中文摘要
抗冻材料通过结合特定冰面来阻止冰形成。纤维素是最丰富的生物聚合物，已显示出结合冰面的能力，但这种结合的确切机制远未被理解。本研究采用分子动力学模拟，探究纤维素型聚糖链的结合水及其在部分抗冻材料中糖衍生物抗冻行为表达中的重要性。研究发现，聚糖能通过阻止水分子重排以在远低于水冰点的温度下形成高度四面体结构，从而阻止其表面附近的水结冰。这验证了基于先前从头算（ab initio）计算提出的关于四面体配位作用的假设，该计算表明纤维素倾向于以四面体几何结构结合冰基面和棱柱面。研究结果表明，聚糖周围水的四面体有序性是理解和设计纤维素基抗冻材料的关键。
英文摘要
Antifreeze materials prevent ice-formation by disrupting the ice-formation by binding to certain ice-planes. Cellulose, the most abundant biopolymer, has shown the ability to bind to ice-planes but the exact mechanism of this binding is far from being understood. Molecular dynamics simulations are used to investigate the hydration water of chains of cellulose-type glycans and its significance in the expression of the antifreeze behavior of sugar-derivatives found in some antifreeze materials. We find that glycans are able to prevent water from freezing near its surface by preventing their rearrangement to achieve a highly tetrahedral structure at temperatures well-below the freezing point of water. This validates our hypothesis on the role of tetrahedral coordination based on previous $\textit{ab initio}$ calculations that demonstrated cellulose prefers to bind to ice basal and prismatic planes using a tetrahedral geometry. Our findings suggest that the tetrahedral ordering of water around glycans is the key to understanding and designing cellulose-based antifreeze materials.
Comments9 pages
