Mostrar el registro sencillo del ítem
dc.contributor.author
Seonah, Kim
dc.contributor.author
Orendt, Anita M.
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Facelli, Julio C.
dc.date.available
2018-09-24T17:26:13Z
dc.date.issued
2009-10
dc.identifier.citation
Seonah, Kim; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.; Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field; John Wiley & Sons Inc; Journal Of Computational Chemistry; 30; 13; 10-2009; 1973-1985
dc.identifier.issn
0192-8651
dc.identifier.uri
http://hdl.handle.net/11336/60760
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Crystal Structure Prediction
dc.subject
Force Fields
dc.subject
Gaff
dc.subject
Genetic Algorithms
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-24T14:33:11Z
dc.journal.volume
30
dc.journal.number
13
dc.journal.pagination
1973-1985
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Seonah, Kim. University of Utah; Estados Unidos
dc.description.fil
Fil: Orendt, Anita M.. University of Utah; Estados Unidos
dc.description.fil
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.description.fil
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
dc.journal.title
Journal Of Computational Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/jcc.21189
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21189
Archivos asociados