Tabu Search Based Strategies for Conformational Search

被引：17

作者：

Stepanenko, Svetlana ^{[1
]}

Engels, Bernd ^{[1
]}

机构：

[1] Univ Wurzburg, Inst Organ Chem, D-97074 Wurzburg, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 43期

关键词：

LATENT VARIABLE REGRESSION; MULTIPLE-MINIMA PROBLEM; GLOBAL OPTIMIZATION; COMBINATORIAL OPTIMIZATION; BIOMOLECULAR STRUCTURE; SYSTEMATIC EVALUATION; GAS-PHASE; ALGORITHMS; DYNAMICS; METHODOLOGY;

D O I：

10.1021/jp9028084

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：11699 / 11705

页数：7

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