Authors: Dražić, Milan
Lavor, Carlile
Maculan, Nelson
Mladenović, Nenad 
Title: A continuous variable neighborhood search heuristic for finding the three-dimensional structure of a molecule
Journal: European Journal of Operational Research
Volume: 185
Issue: 3
First page: 1265
Last page: 1273
Issue Date: 16-Mar-2008
Rank: M21
ISSN: 0377-2217
DOI: 10.1016/j.ejor.2006.06.052
We develop a continuous variable neighborhood search heuristic for minimizing the potential energy function of a molecule. Computing the global minimum of this function is very difficult because it has a large number of local minimizers which grows exponentially with molecule size. Experimental evidence shows that in the great majority of cases the global minimum potential energy of a given molecule corresponds to its three-dimensional structure and this structure is important because it dictates most of the properties of the molecule. Computational results for problems with up to 200 degrees of freedom are presented and favourable compared with other two existing methods from the literature.
Keywords: Continuous variable neighborhood search | Global optimization | Molecular conformations
Publisher: Elsevier

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