蛋白质系统突变分析及系综优化算法的计算机实现

Self-Consistent Ensemble Optimization and Its Implementation for Mutation Analysis in Proteins

蛋白质突变分析是研究蛋白质活性位点、蛋白质相互作用分析及蛋白质功能的重要手段,由于常规的实验方法费时费力,计算机模拟蛋白质位点系统突变,并对突变的效果作合理的评价就显得尤为重要.介绍了计算机模拟蛋白质位点系统突变的实现方法,利用系综优化算法对各突变体的自由能进行计算,并提出合理的评估标准.与现有的生物学实验结果相比较,计算机模拟计算的正确率为69.23%,假阳性率为30.77%.

Mutation analysis in proteins is important in the analysis of active sites in proteins, proteinprotein interactions and protein function. Generally, it is still a hard and time-consuming work by experiments. Therefore it becomes increasingly important to simulate protein site-directed systematic mutation in silicon and to provide reasonable evaluations for each mutant. In this paper, a method to implement protein systematic mutation in silicon is introduced. Each of the mutated structures is evaluated by its free energy. Computation is then performed on these free energies with an ensemble optimization algorithm. A reasonable evaluation is also proposed. Comparison with the recent results in biological experiments is made. Computational result shows an accuracy of 69.23% with a false positive rate 30.77%.