Modeling of Inclusion by Genetic Algorithms

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.