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A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction

Lim, Kieran F., Beliakov, Gleb and Batten, Lynn 2003, A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction, in ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings, Springer, Berlin, Germany, pp. 1040-1049.


Title A new method for locating the global optimum : application of the cutting angle method to molecular structure prediction
Author(s) Lim, Kieran F.
Beliakov, Gleb
Batten, Lynn
Conference name Computational science. Conference (2003 : Melbourne, Vic., and Saint Petersburg, Russia)
Conference location Melbourne, Vic. and St. Petersburg, Russia
Conference dates 2-4 June 2003
Title of proceedings ICCS 2003 : Proceedings of the 2003 International Conference on Computational Science, Melbourne, Australia and St. Petersburg, Russia, June 2-4, 2003 : proceedings
Editor(s) Sloot, Peter
Abramson, David
Bogdanov, Alexander
Gorbachev, Yuriy
Dongarra, Jack
Zomaya, Albert
Publication date 2003
Conference series Computational science
Start page 1040
End page 1049
Total pages 10 p.
Publisher Springer
Place of publication Berlin, Germany
Summary Many 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.
ISBN 3540401962
9783540401964
ISSN 0302-9743
1611-3349
Language eng
Field of Research 030799 Theoretical and Computational Chemistry not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category E1 Full written paper - refereed
Copyright notice ©2003, Springer
Persistent URL http://hdl.handle.net/10536/DRO/DU:30004954

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