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A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction
conference contribution
posted on 2003-01-01, 00:00 authored by Kieran LimKieran Lim, Gleb BeliakovGleb Beliakov, Lynn BattenLynn BattenMany problems in chemistry depend on the ability to identify the global minimum or maximum of a function. Examples include applications in chemometrics, optimization of reaction or operating conditions, and non-linear least-squares analysis. This paper presents the results of the application of a new method of deterministic global optimization, called the cutting angle method (CAM), as applied to the prediction of molecular geometries. CAM is shown to be competitive with other global optimization techniques for several benchmark molecular conformation problem. CAM is a general method that can also be applied to other computational problems involving global minima, global maxima or finding the roots of nonlinear equations.
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Title of proceedings
ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedingsEvent
Computational science. Conference (2003 : Melbourne, Vic., and Saint Petersburg, Russia)Pagination
1040 - 1049Publisher
SpringerLocation
Melbourne, Vic. and St. Petersburg, RussiaPlace of publication
Berlin, GermanyPublisher DOI
Start date
2003-06-02End date
2003-06-04ISSN
0302-9743eISSN
1611-3349ISBN-13
9783540401964ISBN-10
3540401962Language
engPublication classification
E1 Full written paper - refereedCopyright notice
2003, SpringerEditor/Contributor(s)
P Sloot, D Abramson, A Bogdanov, Y Gorbachev, J Dongarra, A ZomayaUsage metrics
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