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dc.contributor.author
Lund, Albert M.
dc.contributor.author
Orendt, Anita M.
dc.contributor.author
Pagola, Gabriel Ignacio
dc.contributor.author
Ferraro, Marta Beatriz
dc.contributor.author
Facelli, Julio C.
dc.date.available
2015-10-13T20:59:28Z
dc.date.issued
2013-03-20
dc.identifier.citation
Lund, Albert M.; Orendt, Anita M.; Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Facelli, Julio C.; Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT‐D Study Using Quantum Espresso; American Chemical Society; Crystal Growth & Design; 13; 5; 20-3-2013; 2181-2189
dc.identifier.issn
1528-7483
dc.identifier.issn
http://dx.doi.org/DOI:10.1021/cg4002797
dc.identifier.uri
http://hdl.handle.net/11336/2512
dc.description.abstract
Previously, it was shown that crystal structure prediction based on genetic algorithms (MGAC program) coupled with force field methods could consistently find experimental structures of crystals. However, inaccuracies in the force field potentials often resulted in poor energetic ranking of the experimental structure, limiting the usefulness of the method. In this work, dispersion-corrected density functional theory is employed to improve the accuracy of the energy rankings, using the software package Quantum Espresso. The best choices of running parameters for this application were determined, followed by completion of crystal optimizations on a test set of archetypical pharmaceutical molecules. It is shown here that the variable cell optimization of experimental structures reproduces the experimental structure with high accuracy (RMS < 0.5 Å) for this test set. It is also shown that the use of electronic structure theory based methods greatly improves the energetic ranking of structures produced by MGAC when used with a force field method, such that the experimental match is found with a high degree of accuracy.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Prediction
dc.subject
Crystal
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Pharmaceutical
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Quantum
dc.subject.classification
Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT‐D Study Using Quantum Espresso
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-03-30 10:35:44.97925-03
dc.journal.volume
13
dc.journal.number
5
dc.journal.pagination
2181-2189
dc.journal.pais
Usa
dc.journal.ciudad
Washington
dc.description.fil
Fil: Lund, Albert M.. University of Utah. Departament of Chemistry; Estados Unidos de América;
dc.description.fil
Fil: Orendt, Anita M.. University of Utah. Center for High Performance Computing; Estados Unidos de América;
dc.description.fil
Fil: Pagola, Gabriel Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
dc.description.fil
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; 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. Center for High Performance Computing; Estados Unidos de América; University of Utah. Department of Biomedical Informatics; Estados Unidos de América;
dc.journal.title
Crystal Growth & Design
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/cg4002797


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