抗冻剂抗冻机制的近红外光谱与分子模拟研究★
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王海朋, 南开大学化学学院 2022 级博士生, 现于南开大学化学信息学实验室攻读博士学位. 目前的研究方向为抗冻剂在水结冰过程中的作用机制研究. |
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蔡文生, 南开大学教授, 博士生导师. 1994 年获中国科学技术大学博士学位. 主要从事分子模拟与理论化学计算领域的研究工作, 发展了一系列重要性采样和自由能计算新方法, 开展了一系列新算法在复杂化学和生物过程、蛋白质-配体结合自由能计算以及分子机器运动机制解析中的应用研究. 目前正在开展基于人工智能的分子模拟新方法及应用研究. |
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邵学广, 南开大学教授, 博士生导师, 1992 年获中国科学技术大学中日联合培养博士学位. 2002年获教育部第三届高校青年教师奖, 2003 年获国家自然科学基金委杰出青年基金. 主要从事化学计量学及近红外光谱分析方面的研究工作. 建立了小波变换和免疫算法用于复杂信号解析和在线处理的新方法以及一系列用于近红外光谱信号处理和建模的化学计量学方法. |
收稿日期: 2023-04-29
网络出版日期: 2023-06-15
基金资助
国家自然科学基金(22174075); 国家自然科学基金(22073050); 物质绿色创造与制造海河实验室资助
Antifreeze Mechanism of Antifreeze Agents by Near Infrared Spectroscopy and Molecular Simulations★
Received date: 2023-04-29
Online published: 2023-06-15
Supported by
The National Natural Science Foundation of China(22174075); The National Natural Science Foundation of China(22073050); The Haihe Laboratory of Sustainable Chemical Transformations
抗冻剂在生物样品的冷冻保存中广泛使用, 生物体为抵御冻害产生抗冻蛋白, 因此, 抗冻机制研究一直备受关注. 抗冻剂通过与水/冰晶发生相互作用, 使体系的冰点降低并抑制体系中冰晶的形成. 水结构对温度变化非常敏感, 结合温控近红外光谱技术和化学计量学方法, 利用随温度变化的水光谱信息, 研究了低温环境下水的结构以及抗冻剂与水/冰晶之间产生的相互作用, 在分子层面上认识了抗冻剂的抗冻机制. 利用分子动力学模拟考察了原子尺度上抗冻剂与水/冰晶相互作用的细节, 并与光谱实验手段结合揭示了抗冻剂的抗冻机制. 本文概述了抗冻剂抗冻机制的研究进展, 总结了温控近红外光谱及分子动力学模拟在抗冻剂与水/冰晶之间相互作用研究的工作进展, 旨在为抗冻剂抗冻机制研究提供新的思路.
王海朋 , 蔡文生 , 邵学广 . 抗冻剂抗冻机制的近红外光谱与分子模拟研究★[J]. 化学学报, 2023 , 81(9) : 1167 -1174 . DOI: 10.6023/A23040185
Cryopreservation is an essential technology for long-term storage of organs, tissues, cells and other biological samples. During cryopreservation, antifreeze agents are commonly used to reduce the freezing point of the system and inhibit the formation of ice crystals (ice nucleation, ice growth, and ice crystal recrystallization), thereby avoiding damage to biological samples caused by uncontrolled ice formation at low temperature. However, due to the difficulty in obtaining microscopic details of the interaction between antifreeze agents and water/ice in experiment, the mechanism of antifreeze has not yet been clearly understood. The hydrogen-bonded structure of water is very sensitive to temperature changes. By combining temperature-dependent near-infrared spectroscopy (NIRS) and chemometric methods, the hydrogen-bonded structure of water in low-temperature environments and the interactions between antifreeze agents and water/ice crystals are studied. The antifreeze mechanisms are understood at the molecular level using spectral information of water that changes with temperature. The details of the interaction between antifreeze agents and water/ice crystals at the atomic level are investigated using molecular dynamics (MD) simulation, and the antifreeze mechanisms are revealed by combining spectroscopic experimental methods. This Account provides an overview of the research progress on the antifreeze mechanism of antifreeze agents, with a focus on the recent advances in the study of the interaction between antifreeze agents and water/ice crystals using temperature-dependent NIRS and MD simulations. Overall, the Account aims to provide new ideas for the study of antifreeze mechanisms and deepen our understanding of the molecular details of the antifreeze mechanism. Finally, the challenges and prospects of using NIRS to reveal the antifreeze mechanism of antifreeze agents are discussed and possible further improvements are proposed, such as developing more effective chemometric methods to extract the spectral information of water molecules with different hydrogen-bonded structures from the NIRS of water, introducing importance sampling technique specially designed for water icing into MD simulations to enhance the sampling efficiency, so that MD simulations can be used to explore the entire process of water freezing inhibition by antifreeze agents, deepening the understanding of the antifreeze mechanism.
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