Crystal structure prediction from first principles: The crystal structures of glycine

Autores
Lund, Albert M.; Pagola, Gabriel Ignacio; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.
Fil: Lund, Albert M.. University of Utah; Estados Unidos
Fil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Orendt, Anita M.. University of Utah; Estados Unidos
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
Materia
Crystal Structure Prediction
Mgac-Qe Predicts
Glycine Polymorphs
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/46122
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Crystal structure prediction from first principles: The crystal structures of glycineLund, Albert M.Pagola, Gabriel IgnacioOrendt, Anita M.Ferraro, Marta BeatrizFacelli, Julio C.Crystal Structure PredictionMgac-Qe PredictsGlycine Polymorphshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.Fil: Lund, Albert M.. University of Utah; Estados UnidosFil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Orendt, Anita M.. University of Utah; Estados UnidosFil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Facelli, Julio C.. University of Utah; Estados UnidosElsevier Science2015-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/46122Lund, Albert M.; Pagola, Gabriel Ignacio; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.; Crystal structure prediction from first principles: The crystal structures of glycine; Elsevier Science; Chemical Physics Letters; 626; 4-2015; 20-240009-26141873-4448CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2015.03.015info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261415001682info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:58:50Zoai:ri.conicet.gov.ar:11336/46122instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:58:51.161CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Crystal structure prediction from first principles: The crystal structures of glycine
title Crystal structure prediction from first principles: The crystal structures of glycine
spellingShingle Crystal structure prediction from first principles: The crystal structures of glycine
Lund, Albert M.
Crystal Structure Prediction
Mgac-Qe Predicts
Glycine Polymorphs
title_short Crystal structure prediction from first principles: The crystal structures of glycine
title_full Crystal structure prediction from first principles: The crystal structures of glycine
title_fullStr Crystal structure prediction from first principles: The crystal structures of glycine
title_full_unstemmed Crystal structure prediction from first principles: The crystal structures of glycine
title_sort Crystal structure prediction from first principles: The crystal structures of glycine
dc.creator.none.fl_str_mv Lund, Albert M.
Pagola, Gabriel Ignacio
Orendt, Anita M.
Ferraro, Marta Beatriz
Facelli, Julio C.
author Lund, Albert M.
author_facet Lund, Albert M.
Pagola, Gabriel Ignacio
Orendt, Anita M.
Ferraro, Marta Beatriz
Facelli, Julio C.
author_role author
author2 Pagola, Gabriel Ignacio
Orendt, Anita M.
Ferraro, Marta Beatriz
Facelli, Julio C.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Crystal Structure Prediction
Mgac-Qe Predicts
Glycine Polymorphs
topic Crystal Structure Prediction
Mgac-Qe Predicts
Glycine Polymorphs
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.
Fil: Lund, Albert M.. University of Utah; Estados Unidos
Fil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Orendt, Anita M.. University of Utah; Estados Unidos
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Facelli, Julio C.. University of Utah; Estados Unidos
description Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.
publishDate 2015
dc.date.none.fl_str_mv 2015-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/46122
Lund, Albert M.; Pagola, Gabriel Ignacio; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.; Crystal structure prediction from first principles: The crystal structures of glycine; Elsevier Science; Chemical Physics Letters; 626; 4-2015; 20-24
0009-2614
1873-4448
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46122
identifier_str_mv Lund, Albert M.; Pagola, Gabriel Ignacio; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.; Crystal structure prediction from first principles: The crystal structures of glycine; Elsevier Science; Chemical Physics Letters; 626; 4-2015; 20-24
0009-2614
1873-4448
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2015.03.015
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261415001682
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.069144

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