A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions
In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global min...
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Published in | Annals of operations research Vol. 138; no. 1; pp. 189 - 202 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
New York
Springer Nature B.V
01.09.2005
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Abstract | In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global minimum of a potential energy function is very difficult since the number of local minima grows exponentially with molecule size. The proposed approach was successfully applied to two cases: (i) a simplified version of more general molecular potential energy functions in problems with up to 100 degrees of freedom, and (ii) a realistic potential energy function modeling two different molecules. [PUBLICATION ABSTRACT] |
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AbstractList | In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global minimum of a potential energy function is very difficult since the number of local minima grows exponentially with molecule size. The proposed approach was successfully applied to two cases: (i) a simplified version of more general molecular potential energy functions in problems with up to 100 degrees of freedom, and (ii) a realistic potential energy function modeling two different molecules. [PUBLICATION ABSTRACT] |
Author | Barbosa, Helio J. C. Raupp, Fernanda M. P. Lavor, Carlile C. |
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Cites_doi | 10.1093/comjnl/7.4.308 10.1063/1.467236 10.1007/978-3-662-02830-8 10.1080/00401706.1962.10490033 10.1090/dimacs/047/07 10.1023/B:NUMA.0000021763.84725.b9 10.1126/science.285.5432.1368 10.1007/BF01096720 10.1162/evco.1996.4.1.1 10.1007/BF01096719 10.1109/ICEC.1998.700154 |
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Title | A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions |
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