计算机科学 ›› 2019, Vol. 46 ›› Issue (6A): 80-84.
李章维, 郝小虎, 张贵军
LI Zhang-wei, HAO Xiao-hu, ZHANG Gui-jun
摘要: 针对蛋白质高维构象空间采样多样性问题,文中提出了一种蛋白质结构从头预测多级个体筛选进化算法(MlISEA)。基于进化算法框架,首先采用基于知识的Rosetta粗粒度能量模型作为优化目标函数,以降低构象空间优化变量维数;其次以基于9片段和3片段的片段组装技术为不同的变异策略,增加同代种群的多样性;同时,设计多级个体筛选方法,进一步增加不同代种群间的多样性;然后利用Monte Carlo算法较强的局部搜索能力对每个个体做局部增强,以得到当前的局部最优解;最后,得到全局最优解以及不同的局部最优解。10个目标蛋白的测试结果表明,所提方法能够有效提高采样多样性,得到TMscore大于0.5的预测构象,为进一步做结构修饰提供便利。
中图分类号:
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