期刊
EUROPEAN JOURNAL OF OPERATIONAL RESEARCH
卷 185, 期 3, 页码 1265-1273出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ejor.2006.06.052
关键词
continuous variable neighborhood search; molecular conformations; global optimization
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.
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