Modeling of Inclusion by Genetic Algorithms: Application to the Beta-Cyclodextrin and Triphenylphosphine

Reda Mohamed Hamou, Abdelmalek Amine, Ali Rahmouni, Ahmed Chaouki Lokbani and Michel Simonet
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Reda Mohamed Hamou: Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria
Abdelmalek Amine: Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria
Ali Rahmouni: Department of Chemistry, Dr. Moulay Tahar University of Saïda, Saïda, Algeria
Ahmed Chaouki Lokbani: Department of Computer Science, Dr. Moulay Tahar University of Saïda, Saïda, Algeria
Michel Simonet: TIMC Laboratory, Joseph Fourier University of Grenoble, Grenoble, France

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2013, vol. 3, issue 1, 19-36

Abstract: The Cyclodextrins are of particular interest and importance in the field of inclusion and the formation of molecular complex. The aim of this work is to search by various techniques, among others: the molecular docking, the inclusion techniques, and complexations (Tail-Thread, Thread-Thread, Tail-Tail) of conformations (geometric parameters) to form inclusion complexes of beta-cyclodextrin with triphenylphosphine using an evolutionary optimization method in this case the Genetic Algorithms. The results are satisfactory. Software was designed to find an elite generation that represents the most stable complexes (minimum energy). This energy has been a determining factor and was chosen as fitness function (fitness) of the genetic algorithm.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:igg:jcce00:v:3:y:2013:i:1:p:19-36

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