Article ID: | iaor2006581 |
Country: | Netherlands |
Volume: | 138 |
Issue: | 1 |
Start Page Number: | 189 |
End Page Number: | 202 |
Publication Date: | Sep 2005 |
Journal: | Annals of Operations Research |
Authors: | Barbosa Helio J.C., Lavor Carlile C., Raupp Fernanda M.P. |
Keywords: | chemistry, genetic algorithms |
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.