Finding stable conformations of small molecules using real coded genetic algorithm

Author

Shashi ; Deep, Kusum ; Katiyar, V.K.

Author_Institution

Dept. of Math., Indian Inst. of Technol., Roorkee, Roorkee, India

fYear

2009

fDate

9-11 Dec. 2009

Firstpage

342

Lastpage

348

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.

Keywords

genetic algorithms; molecular configurations; organic compounds; potential energy functions; 1,2,3-trichloro-1-fluoro-propane; global minimum energy conformation; potential energy function; pseudoethane; real coded genetic algorithm; small molecules; Bonding; Genetic algorithms; Mathematics; Minimization methods; Niobium; Optimization methods; Potential energy; Simulated annealing; Smoothing methods; Testing; genetic algorithm; global minima; molecular conformation; potential energy function;

fLanguage

English

Publisher

ieee

Conference_Titel

Nature & Biologically Inspired Computing, 2009. NaBIC 2009. World Congress on

Conference_Location

Coimbatore

Print_ISBN

978-1-4244-5053-4

Type

conf

DOI

10.1109/NABIC.2009.5393748

Filename

5393748