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A Hybrid Genetic Algorithm for Finding Stable Conformations of Small Molecules

Helio J. C. BarbosaF. M. P. RauppC. LavorH. LimaNelson Maculan

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.

http://csdl.computer.org/comp/proceedings/sbrn/2000/0856/00/08560090abs.htm

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