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

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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 poss...

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Autores principales:	Lund, A.M., Pagola, G.I., Orendt, A.M., Ferraro, M.B., Facelli, J.C.
Formato:	JOUR
Materias:	Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00092614_v626_n_p20_Lund
record_format	dspace
spelling	todo:paper_00092614_v626_n_p20_Lund2023-10-03T14:08:33Z Crystal structure prediction from first principles: The crystal structures of glycine Lund, A.M. Pagola, G.I. Orendt, A.M. Ferraro, M.B. Facelli, J.C. Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure 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 © 2015 Elsevier B.V.All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure
spellingShingle	Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure Lund, A.M. Pagola, G.I. Orendt, A.M. Ferraro, M.B. Facelli, J.C. Crystal structure prediction from first principles: The crystal structures of glycine
topic_facet	Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure
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 © 2015 Elsevier B.V.All rights reserved.
format	JOUR
author	Lund, A.M. Pagola, G.I. Orendt, A.M. Ferraro, M.B. Facelli, J.C.
author_facet	Lund, A.M. Pagola, G.I. Orendt, A.M. Ferraro, M.B. Facelli, J.C.
author_sort	Lund, A.M.
title	Crystal structure prediction from first principles: The crystal structures of glycine
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
url	http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund
work_keys_str_mv	AT lundam crystalstructurepredictionfromfirstprinciplesthecrystalstructuresofglycine AT pagolagi crystalstructurepredictionfromfirstprinciplesthecrystalstructuresofglycine AT orendtam crystalstructurepredictionfromfirstprinciplesthecrystalstructuresofglycine AT ferraromb crystalstructurepredictionfromfirstprinciplesthecrystalstructuresofglycine AT facellijc crystalstructurepredictionfromfirstprinciplesthecrystalstructuresofglycine
_version_	1807322983127056384

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

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