摘要： 禁忌搜索算法是一种局部搜索能力很强的全局迭代优化算法，已经被成功地应用到各种组合优化问题中。基于AB非格模型，该文将一种改进的禁忌搜索算法应用于蛋白质三维折叠结构预测。实验结果表明改进的禁忌算法求得的蛋白质三维最低能量构形的最低能量值比已有的算法求得的最低能量值要低，同时三维构形中形成了一个疏水核，被亲水残基包围，反映了真实蛋白质的结构特征。该算法效率高，可以有效地用于蛋白质三维折叠预测。

关键词: 禁忌搜索算法, 蛋白质三维折叠, AB非格模型

Abstract: Tabu Search(TS) algorithm is one of the global optimization search methods which has strong local search and is applied for a large number of combinatorial optimization problems. In the paper, an improved TS algorithm is proposed for protein Three-Dimensional(3D) folding structure prediction in AB off-lattice model. Experimental results show that the lowest energies computed by improved TS algorithm are better than those obtained by previous methods. Given a protein sequence, its lowest-energy conformation obtained by the improved TS forms a single hydrophobic core, which suggests that AB model in three dimensions appears to reflect real protein reasonably. Compared with previous heuristic approaches, improved TS algorithm has higher performance and can be effectively used to predict 3D structure prediction of proteins.

Key words: Tabu Search(TS) algorithm, protein 3D folding, AB off-lattice model

中图分类号: 

• TP18