Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Crystal structure prediction from first principles: The crystal structures of glycine |
Autor: | Lund, A.M.; Pagola, G.I.; Orendt, A.M.; Ferraro, M.B.; Facelli, J.C. |
Filiación: | Department of Chemistry, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112, United States Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112, United States Department of Biomedical Informatics, University of Utah, 421 Wakara, Salt Lake City, UT 84108, United States Departamento de and Ifiba (CONICET) (1428), Física, Ciudad Universitaria, Pab. I, Buenos Aires, 1428, Argentina
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Palabras clave: | 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 |
Año: | 2015
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Volumen: | 626
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Página de inicio: | 20
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Página de fin: | 24
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DOI: |
http://dx.doi.org/10.1016/j.cplett.2015.03.015 |
Título revista: | Chemical Physics Letters
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Título revista abreviado: | Chem. Phys. Lett.
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ISSN: | 00092614
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CODEN: | CHPLB
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund |
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Citas:
---------- APA ----------
Lund, A.M., Pagola, G.I., Orendt, A.M., Ferraro, M.B. & Facelli, J.C.
(2015)
. Crystal structure prediction from first principles: The crystal structures of glycine. Chemical Physics Letters, 626, 20-24.
http://dx.doi.org/10.1016/j.cplett.2015.03.015---------- CHICAGO ----------
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"
. Chemical Physics Letters 626
(2015) : 20-24.
http://dx.doi.org/10.1016/j.cplett.2015.03.015---------- MLA ----------
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"
. Chemical Physics Letters, vol. 626, 2015, pp. 20-24.
http://dx.doi.org/10.1016/j.cplett.2015.03.015---------- VANCOUVER ----------
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. Chem. Phys. Lett. 2015;626:20-24.
http://dx.doi.org/10.1016/j.cplett.2015.03.015