水溶性红曲红素的分子动力学模拟研究

Molecular Dynamic Simulation of Water-Soluble Monascorubrin

目的:研究不同温度、pH值溶液中水溶性红曲红素的的稳定构象及其变化规律.方法:采用分子动力学模拟与实验相结合的研究方法.结果:研究表明,色素溶液的热稳定性与其体系的势能值呈负线性相关,温度对其构象的影响可能通过调节侧链基团的分布来实现;当溶液pH为4.0～10.0时,体系势能值处于较低水平,与色素稳定性实验相一致.结论:采用分子动力学模拟与实验相结合是一种有效的研究方法,可从分子构象水平揭示温度及溶液酸碱度对色素稳定性的影响规律.

Molecular dynamic simulation was made in combination with laboratory experiment to investi- gate the dominant conformation of water soluble monascorubrin and its variation under conditions of dif- ferent temperatures and pH values. The results indicated that its thermostability was in a negative linear correlation with the system potential energy, and the effect of temperature on its conformation was a chieved by the regulation of the distribution of the side chain groups. The system potential energy was in a relatively low value when the pH value was between 4.0 and 10.0, which conformed to the result of the experiment. The above results suggested that the method of combining molecular dynamic simulation with experiment tools can be effective in the study of water-soluble monascorubrin conformation, which could disclose the effect of temperature and pH value on its stability through its molecular conformation.