Title :
A hybrid genetic algorithm for finding stable conformations of small molecules
Author :
Barbosa, H. J C ; Raupp, F.M.P. ; Lavor, C. ; Lima, H. ; Maculan, N.
Author_Institution :
Lab. Nacional de Computacao Cientifica, Brazil
Abstract :
In this work we use a hybrid genetic algorithm for finding the global minimum energy conformation of small molecules based on the Lennard-Jones potential function. Finding the global minimum of this function is very difficult because it has a large number of local minima, which may grow exponentially with molecule size. Experimental evidences show that the global minimum potential energy of a given molecule usually corresponds to its most stable conformation, which dictates the majority of its properties
Keywords :
Lennard-Jones potential; genetic algorithms; minimisation; molecular configurations; neural nets; physics computing; stability; GA; Lennard-Jones potential function; global minimum energy conformation; global minimum potential energy; hybrid genetic algorithm; local minima; small molecules; stable conformations; Bonding; Chemistry; Genetic algorithms; Niobium; Potential energy; Visualization;
Conference_Titel :
Neural Networks, 2000. Proceedings. Sixth Brazilian Symposium on
Conference_Location :
Rio de Janeiro, RJ
Print_ISBN :
0-7695-0856-1
DOI :
10.1109/SBRN.2000.889719