A hybrid genetic algorithm for finding stable conformations of small molecules

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.