计算机分子模拟提高蛋白质热稳定性的研究

Improvement of the Protein Thermal Stability by the Computer Molecular Simulation

计算机分子模拟作为一种重要的研究手段在生物、医药、化学、材料、微电子等领域受到了广泛的关注。其不仅可以从分子水平研究系统的微观结构及其宏观性质,而且在某些极端条件下及实验设备非常昂贵时,能直接提供实验数据以供参考。文章以解淀粉芽孢杆菌核糖核酸酶Barnase为研究对象,研究其在高温下的结构特征和动力学行为,分析蛋白质体系内的相互作用,寻找提高该蛋白质热稳定性的因素。为研究提高蛋白质热稳定性提供了一种计算思路和方法,同时为设计新的能在高温下发挥作用的新型酶类提供理论依据。

As an important research means,computer molecular simulation has been widely used in biology,medicine,chemistry,materials science,microelectronics and many other fields.Applying this method to the study,researchers can not only get information on the microstructure from the molecular level system and macroscopic properties,but also overcome the difficulties in the experiments under some extreme conditions and expensive equipment.In the study,we use Bacillus amyloliquefaciens ribonuclease Barnase as the research object,research the protein structural and thermodynamic properties at a high temperature,analyse the protein interaction within the system,look for the factor affecting the protein thermal stability.This study provides a calculation method for improving thermal stability of protein,and provides a theoretical basis for design novel thermophilic enzyme which can function at high temperature.