Protein conformation space optimization method based on local structure comparison

The invention provides a protein conformation space optimization method based on local structure comparison. Under the basic framework of an evolutionary algorithm, a search strategy based on local structure comparison is adopted, a segment insertion window is randomly selected, original segment information in conformation and segment information in a fragment library are compared through two independent structural indicators, a potential segment is selected for structural replacement according to the two structural comparison indicators, and finally, the population update is guided accordingto a Monte Carlo mechanism and a potential conformation is selected to enter a next generation of population. The protein conformation space optimization method based on local structure comparison provided by the invention has the advantages of high prediction precision and low computational cost. 种基于局部结构比对的蛋白质构象空间优化方法，在进化算法的基本框架下，采用基于局部结构比对的搜索策略，随机选择个片段插入窗口，通过两个独立的结构指标将构象中原有的片段信息与片段库中的片段信息进行比对，并根据这两个结构比对指标选出个潜在片段进行结构替换；最