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Predicting molecular structures: an application of the cutting angle method
journal contribution
posted on 2003-01-01, 00:00 authored by Kieran LimKieran Lim, Gleb BeliakovGleb Beliakov, Lynn BattenLynn BattenThe 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.
History
Journal
Physical chemistry chemical physics : PCCPVolume
5Pagination
3884 - 3890Publisher
Royal Society of ChemistryLocation
Cambridge, EnglandPublisher DOI
ISSN
1463-9076Language
engNotes
Reproduced by permission of the Royal Society of ChemistryPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2008, Royal Society of ChemistryUsage metrics
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