Tabu search based global optimization algorithms for problems in computational chemistry

Abstract

Efficient searches for global minima of highly dimensional functions with numerous local minima are central for the solution of many problems in computational chemistry. Well known examples are the identification of the most stable conformer of molecules possessing a high number of freely rotatable bonds [1] or the equilibration phase for QM/MM computations… (More)
DOI: 10.1186/1758-2946-4-S1-P10

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Cite this paper

@inproceedings{Grebner2012TabuSB, title={Tabu search based global optimization algorithms for problems in computational chemistry}, author={Christoph Grebner and Johannes Becker and Daniel Weber and Bernd Engels}, booktitle={J. Cheminformatics}, year={2012} }