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| 下载次数 | 被引频次 | 阅读次数 |
目的:研究环境温度对蛋白质体系的影响。方法:以大肠杆菌二氢脂酰胺脱氢酶为样本，利用NAMD软件构建不同温度下的蛋白质模型，采用分子动力学对体系进行模拟。研究其在不同温度下，体系的能量及结构稳定性。结果:研究表明，体系静电势能和范德华能随外部温度的影响呈相反的变化趋势，但由于静电势能变化更明显，在非键相互作用中起决定作用。蛋白质的二级稳定结构α螺旋会在高温下逐渐解旋。蛋白质的均方根偏差和均方根涨落值分析显示温度越高，蛋白质的结构稳定性减弱，柔性增强。结论:这些研究成果为更好的理解蛋白质在不同温度下的结构转变并为热稳定行为提供了理论依据。
Abstract：Aims: This paper aims to study the effect of the temperature on the structural stability of the protein 1 BBL. Methods: Taking Escherichia coli dihydrolipid amide dehydrogenase as a sample, the protein model at different temperatures was constructed by the NAMD software; and the energy and the structural stability of the system at different temperatures were simulated by molecular dynamics. Results: The electrostatic potential energy and van der Waals energy of the system showed opposite trends with the influence of external temperatures. Since the electrostatic potential energy changed more obviously, it dominated in the non-bonding interaction. The secondary structure α-helix, as the most stable structure of the protein was gradually destroyed at high temperatures. An analysis of the RMSD and RMSF values of proteins showed that the higher the temperature, the weaker the structural stability of the protein and the stronger the flexibility. Conclusions: The results could help us to understand the structural stability and its dynamic transformation of the protein with the effect of the external temperature.
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基本信息:
DOI：
中图分类号:Q51
引用信息:
[1]邵冬青,张群,姜舟婷.分子动力学模拟研究温度对蛋白质结构稳定性的影响[J].中国计量大学学报,2022,33(01):44-48+130.
基金信息:
国家自然科学基金项目(No.21873087)