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Prediction Of Acidity Constants Of Thiazolidine-4-Carboxylic Acid Derivatives Using Ab Initio And Genetic Algorithm-Partial Least Squares, Ali Niazi, Saeed Jameh Bozorghi, Davood Nori Shargh
Prediction Of Acidity Constants Of Thiazolidine-4-Carboxylic Acid Derivatives Using Ab Initio And Genetic Algorithm-Partial Least Squares, Ali Niazi, Saeed Jameh Bozorghi, Davood Nori Shargh
Turkish Journal of Chemistry
A quantitative structure-property relationship study is suggested for the prediction of the acidity constants of some thiazolidine-4-carboxylic acid derivatives in aqueous solution. Ab initio theory was used to calculate some quantum chemical descriptors, including electrostatic potentials and local charges at each atom, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, etc. Modeling of the acidity constant of thiazolidine-4-carboxylic acid derivatives as a function of molecular structures was established by means of the partial least squares algorithm. The subset of descriptors, which resulted in a low prediction error, was selected by genetic algorithm. This model was applied …
Applications Of Genetic Algorithm To Quantum Mechanical Systems, Mehmet Şahi̇n, Ülfet Atav, Mehmet Tomak
Applications Of Genetic Algorithm To Quantum Mechanical Systems, Mehmet Şahi̇n, Ülfet Atav, Mehmet Tomak
Turkish Journal of Physics
Genetic algorithm (GA) inspired by the biological world is a general search and optimization method. It was first proposed by Holland in 1975. GA has been applied to many scientific areas especially in engineering optimization problems. It is also used in solving of quantum mechanical problems. In this study, we have applied this method to different realistic quantum mechanical problems of both self-consistent and non-self-consistent type. The results obtained are compared with the results of other methods and it is seen that the GA can be a very powerful alternative to some other traditional techniques such as variational method.