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 inAnnals of operations research Vol. 138; no. 1; pp. 189 - 202
Main Authors Barbosa, Helio J. C., Lavor, Carlile C., Raupp, Fernanda M. P.
Format Journal Article
LanguageEnglish
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]
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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Snippet In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of...
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SubjectTerms Chemical bonds
Energy
Genetic algorithms
Molecules
Operations research
Optimization
Population
Studies
Title A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions
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