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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/19012
Title: Finding stable conformations of small molecules using real coded genetic algorithm
Authors: Shashi
Deep, K.
Katiyar V.K.
Published in: Proceedings of 2009 World Congress on Nature and Biologically Inspired Computing, NABIC 2009
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.
Citation: Proceedings of 2009 World Congress on Nature and Biologically Inspired Computing, NABIC 2009, (2009), 342- 348. Coimbatore
URI: https://doi.org/10.1109/NABIC.2009.5393748
http://repository.iitr.ac.in/handle/123456789/19012
Issue Date: 2009
Keywords: Genetic algorithm
Global minima
Molecular conformation
Potential energy function
Computational results
Global minima
Local minimums
Molecular conformation
Molecule sizes
Potential function
Real coded genetic algorithm
Small molecules
Genetic algorithms
Molecules
Potential energy functions
Propane
Conformations
ISBN: 9.78E+12
Author Scopus IDs: 8301540900
8561208900
6603690424
Author Affiliations: Shashi, Department of Mathematics, Indian Institute of Technology, Roorkee, Roorkee-247667, Uttarakhand, India
Deep, K., Department of Mathematics, Indian Institute of Technology, Roorkee, Roorkee-247667, Uttarakhand, India
Katiyar, V.K., Department of Mathematics, Indian Institute of Technology, Roorkee, Roorkee-247667, Uttarakhand, India
Corresponding Author: Shashi; Department of Mathematics, Indian Institute of Technology, Roorkee, Roorkee-247667, Uttarakhand, India; email: shashibarak@gmail.com
Appears in Collections:Conference Publications [MA]

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