Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

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This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CH...

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Detalles Bibliográficos
Autor principal: Seonah, K.
Otros Autores: Orendt, A.M, Ferraro, Marta Beatriz, Facelli, J.C
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2009
Acceso en línea:Registro en Scopus
DOI
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Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Seonah, K. 
245 1 0 |a Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field 
260 |c 2009 
270 1 0 |m Facelli, J. C.; Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States; email: julio.facelli@utah.edu 
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506 |2 openaire  |e Política editorial 
520 3 |a This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. © 2009 Wiley Periodicals, Inc.  |l eng 
593 |a Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States 
593 |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. 1 (1428), Buenos Aires, Argentina 
593 |a Department of Biomedical Informatics, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States 
690 1 0 |a CRYSTAL STRUCTURE PREDICTION 
690 1 0 |a FORCE FIELDS 
690 1 0 |a GAFF 
690 1 0 |a GENETIC ALGORITHMS 
690 1 0 |a AMBER FORCE-FIELD 
690 1 0 |a CLUSTER PREDICTION 
690 1 0 |a COMPUTER PROGRAM 
690 1 0 |a CRYSTAL STRUCTURE PREDICTION 
690 1 0 |a DISTRIBUTED COMPUTING 
690 1 0 |a FLEXIBLE MOLECULES 
690 1 0 |a FORCE FIELDS 
690 1 0 |a GAFF 
690 1 0 |a LOCAL ENERGY 
690 1 0 |a MODIFIED GENETIC ALGORITHMS 
690 1 0 |a PARALLEL GENETIC ALGORITHMS 
690 1 0 |a STANDARD FORCE FIELD 
690 1 0 |a CLUSTERING ALGORITHMS 
690 1 0 |a COMPUTER SCIENCE 
690 1 0 |a GENETIC ALGORITHMS 
690 1 0 |a MOLECULES 
690 1 0 |a PARALLEL ALGORITHMS 
690 1 0 |a CRYSTAL STRUCTURE 
690 1 0 |a ALGORITHM 
690 1 0 |a ARTICLE 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a CRYSTALLIZATION 
690 1 0 |a GENETICS 
690 1 0 |a ALGORITHMS 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a CRYSTALLIZATION 
690 1 0 |a GENETICS 
700 1 |a Orendt, A.M. 
700 1 |a Ferraro, Marta Beatriz 
700 1 |a Facelli, J.C. 
773 0 |d 2009  |g v. 30  |h pp. 1973-1985  |k n. 13  |p J. Comput. Chem.  |x 01928651  |w (AR-BaUEN)CENRE-323  |t Journal of Computational Chemistry 
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