Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/53027
Type: Artigo de periódico
Title: A continuous variable neighborhood search heuristic for finding the three-dimensional structure of a molecule
Author: Drazic, M
Lavor, C
Maculan, N
Mladenovic, N
Abstract: We develop a continuous variable neighborhood search heuristic for minimizing the potential energy function of a molecule. Computing the global minimum of this function is very difficult because it has a large number of local minimizers which grows exponentially with molecule size. Experimental evidence shows that in the great majority of cases the global minimum potential energy of a given molecule corresponds to its three-dimensional structure and this structure is important because it dictates most of the properties of the molecule. Computational results for problems with up to 200 degrees of freedom are presented and favourable compared with other two existing methods from the literature. (C) 2006 Elsevier B.V. All rights reserved.
Subject: continuous variable neighborhood search
molecular conformations
global optimization
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.ejor.2006.06.052
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File Description SizeFormat 
WOS000251070500024.pdf223.63 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.