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Predicting molecular structures: an application of the cutting angle method

Lim, Kieran, Beliakov, Gleb and Batten, Lynn M. 2003, Predicting molecular structures: an application of the cutting angle method, Physical chemistry chemical physics : PCCP, vol. 5, pp. 3884-3890.

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Title Predicting molecular structures: an application of the cutting angle method
Author(s) Lim, Kieran
Beliakov, Gleb
Batten, Lynn M.
Journal name Physical chemistry chemical physics : PCCP
Volume number 5
Start page 3884
End page 3890
Publisher Royal Society of Chemistry
Place of publication Cambridge, England
Publication date 2003
ISSN 1463-9076
Summary The ability to predict molecular geometries has important applications in chemistry. Specific examples include the areas of protein space structure elucidation, the investigation of host–guest interactions, the understanding of properties of superconductors and of zeolites. This prediction of molecular geometries often depends on finding the global minimum or maximum of a function such as the potential energy. In this paper, we consider several well-known molecular conformation problems to which we apply a new method of deterministic global optimization called the cutting angle method. We demonstrate that this method is competitive with other global optimization techniques for these molecular conformation problems.

Notes Reproduced by permission of the Royal Society of Chemistry
Language eng
Field of Research 030799 Theoretical and Computational Chemistry not elsewhere classified
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2008, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30001875

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