Tabu search based strategies for conformational search.
Tabu search based strategies for conformational search.
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DOI：
10.1021/jp9028084
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发表时间：
2009-10
期刊：
影响因子：
--
通讯作者：
S. Stepanenko;B. Engels
中科院分区：
文献类型：
--
作者：
S. Stepanenko;B. Engels
提出了一种新的非线性全局优化算法--仅梯度禁忌搜索算法(GOTS)在构象搜索问题中的应用。它基于禁忌搜索策略，该策略试图通过最陡下降-适度上升策略来确定函数的全局最小值。对原GOTS方法排序过程的改进和模拟退火法的开发进行了描述，并说明了采用GOTS算法进行构象搜索所需的修改。用不同的算例验证了GOTS在构象搜索问题上的有效性。
This paper presents an application of the new nonlinear global optimization routine gradient only tabu search (GOTS) to conformational search problems. It is based on the tabu search strategy which tries to determine the global minimum of a function by the steepest descent-modest ascent strategy. The refinement of ranking procedure of the original GOTS method and the exploitation of simulated annealing elements are described, and the modifications of the GOTS algorithm necessary to adopt it to conformation searches are explained. The utility of the GOTS for conformational search problems is tested using various examples.