Finding stable conformations of small molecules using real coded genetic algorithm

Abstract

In this paper we have used a real coded genetic algorithm for finding the global minimum energy conformation of two small molecules viz. Pseudoethane and 1,2,3-trichloro-l-fluoro-propane based on a potential function. Finding the global minimum of this function is very difficult because it has a large number of local minima, which grows exponentially with molecule size. Computational results are obtained using a real-coded genetic algorithm. The obtained results show a remarkable performance as compared to the earlier published results. ©2009 IEEE.