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Abstract:

This paper describes the application of our distributed computing framework for crystal structure prediction, Modified Genetic Algorithms for Crystal and Cluster Prediction (MGAC), to predict the crystal structure of the two known polymorphs of bicalutamide. The paper describes our success in finding the lower energy polymorph and the difficulties encountered in finding the second one. The results show that genetic algorithms are very effective in finding low energy crystal conformations, but unfortunately many of them are not plausible due to spurious effects introduced by the energy potential function used in the selection process. We propose to solve this by using a multi objective optimization GA approach, adding the unit cell volume as a second optimization target. © 2009 Springer Berlin Heidelberg.

Registro:

Documento: Artículo
Título:Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs
Autor:Ferraro, M.B.; Orendt, A.M.; Facelli, J.C.
Ciudad:Ulsan
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina
Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, United States
Department of Biomedical Informatics, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, United States
Palabras clave:Crystal structure prediction; Drug polymorphism; Parallel genetic algorithms; Bicalutamide; Cluster prediction; Crystal conformation; Crystal structure prediction; Distributed Computing; Drug polymorphism; Energy potential; Low energies; Lower energies; Modified genetic algorithms; Parallel genetic algorithms; Second optimization; Selection process; Spurious effects; Unit-cell volume; Cell membranes; Clustering algorithms; Computer science; Genetic algorithms; Intelligent computing; Parallel algorithms; Polymorphism; Crystal structure
Año:2009
Volumen:5754 LNCS
Página de inicio:120
Página de fin:129
DOI: http://dx.doi.org/10.1007/978-3-642-04070-2_14
Título revista:5th International Conference on Intelligent Computing, ICIC 2009
Título revista abreviado:Lect. Notes Comput. Sci.
ISSN:03029743
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03029743_v5754LNCS_n_p120_Ferraro

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Citas:

---------- APA ----------
Ferraro, M.B., Orendt, A.M. & Facelli, J.C. (2009) . Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs. 5th International Conference on Intelligent Computing, ICIC 2009, 5754 LNCS, 120-129.
http://dx.doi.org/10.1007/978-3-642-04070-2_14
---------- CHICAGO ----------
Ferraro, M.B., Orendt, A.M., Facelli, J.C. "Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs" . 5th International Conference on Intelligent Computing, ICIC 2009 5754 LNCS (2009) : 120-129.
http://dx.doi.org/10.1007/978-3-642-04070-2_14
---------- MLA ----------
Ferraro, M.B., Orendt, A.M., Facelli, J.C. "Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs" . 5th International Conference on Intelligent Computing, ICIC 2009, vol. 5754 LNCS, 2009, pp. 120-129.
http://dx.doi.org/10.1007/978-3-642-04070-2_14
---------- VANCOUVER ----------
Ferraro, M.B., Orendt, A.M., Facelli, J.C. Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs. Lect. Notes Comput. Sci. 2009;5754 LNCS:120-129.
http://dx.doi.org/10.1007/978-3-642-04070-2_14