抗冻蛋白抗冻机制的分子模拟研究

Molecular Simulation of the Antifreeze Mechanism of Antifreeze Proteins

抗冻蛋白能使生物体在寒冷环境下生存,具有极大的潜在应用价值。近年来,人们对抗冻蛋白开展了广泛的研究,但其抗冻机理还未明确。本文阐述了抗冻蛋白的功能特性和结构特征,并从结构的角度对其抗冻机制方面的分子模拟研究成果进行了综述。另一方面,对目前已知晶体结构的29个野生型抗冻蛋白的结构特性进行了分析,发现在整个抗冻蛋白表面和在冰结合位点处都存在亲水残基与水形成氢键和疏水残基与类冰结构特异性结合的特点。然后,探讨了抗冻蛋白的二级结构、冰结合位点残基的疏水性与抗冻活性之间的关系。最后,从结构的角度讨论了抗冻蛋白的机制和影响抗冻活性的因素并简要总结了仿生抗冻材料设计和应用的研究进展。

Antifreeze proteins enable organisms to survive in subzero environments.Owing to this unique property,antifreeze proteins have great potential application in a variety of fields.Antifreeze proteins have been extensively studied,but the antifreeze mechanism is still fragmentary,due to the limitation of experimental means.Molecular dynamics,as a method to simulate the interaction between molecules at the atomic level,has been widely used in the study of the mechanism of antifreeze proteins in recent years.In this paper,the functional and structural characteristics of antifreeze proteins,and the research progress of antifreeze mechanisms are described and reviewed from the perspective of structure.Furthermore,the structural characteristics of 29 wild-type antifreeze proteins with known crystal structure,and the hydrophobicity of the residues distributed on the protein surface and at the ice-binding site are analyzed.Both the affinity of the interaction between hydrophilic residues and water and the specificity of the interaction between hydrophobic residues and ice-like water are found either on the surface or at the ice-binding site of antifreeze proteins.The relationship between the secondary structure,the hydrophobicity of the residues at ice-binding site and the antifreeze activity is discussed.Finally,the mechanisms of antifreeze proteins and the factors affecting the antifreeze activity are discussed from the perspective of structure,and the progress in the design and application of bioinspired antifreeze materials with low toxicity and cost is briefly summarized.