Navegar

Colección

Datos Estadísticas

Artículo

El editor solo permite decargar el artículo en su versión post-print desde el repositorio. Por favor, si usted posee dicha versión, enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

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
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
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
Volumen:626
Página de inicio:20
Página de fin:24
DOI: http://dx.doi.org/10.1016/j.cplett.2015.03.015
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund

Referencias:

  • Desiraju, G.R., (1997) Science, 278, p. 404
  • Day, G.M., (2012) Supramolecular Chemistry: From Molecules to Nanomaterials, , John Wiley & Sons, Ltd
  • Lehmann, C.W., (2011) Angew. Chem. Int. Ed., 50, p. 5616
  • Bardwell, D.A., (2011) Acta Crystallogr., 67 B, p. 535
  • Kendrick, J., Leusen, F.J.J., Neumann, M.A., Van De Streek, J., (2014) Chem. Eur. J., 17, p. 10736
  • Datta, S., Grant, D.J.W., (2004) Nat. Rev. Drug Discov., 3, p. 42
  • Day, G.M., (2005) Acta Crystallogr. B: Struct. Sci., 61, p. 511
  • Day, G.M., (2009) Acta Crystallogr. B: Struct. Sci., 65, p. 107
  • Grimme, S., (2004) J. Comput. Chem., 25, p. 1463
  • Grimme, S., (2006) J. Comput. Chem., 27, p. 1787
  • Grimme, S., Antony, J., Ehrlich, S., Krieg, H., (2010) J. Chem. Phys., 132, p. 154104
  • Neumann, M.A., Perrin, M.-A., (2005) J. Phys. Chem. B, 109, p. 15531
  • Neumann, M.A., (2007) 24th European Christallographic Meeting, Micro Symposium 14, Advanced Computational Methods in Structural Chemistry, , Marrakech, Morocco 11H00-11H20
  • Neumann, M.A., Leusen, F.J.J., Kendrick, J., (2008) Angew. Chem. Int. Ed., 47, p. 2427
  • Kendrick, J., Leusen, F.J.J., Neumann, M.A., Van De Streek, J., (2011) Chem. Eur. J., 17, p. 10736
  • Neumann, M.A., (2008) J. Phys. Chem. B, 112, p. 9810
  • Zhu, Q., Oganov, A.R., Glass, C.W., Stokes, H.T., (2012) Acta Crystallogr., (B68), p. 215
  • Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C., (2013) Cryst. Growth Des., 13, p. 2181
  • Bazterra, V.E., Ferraro, M.B., Facelli, J.C., (2002) J. Chem. Phys., 116, p. 5984
  • Bazterra, V.E., Ferraro, M.B., Facelli, J.C., (2002) J. Chem. Phys., 116, p. 5992
  • Bazterra, V.E., Ferraro, M.B., Facelli, J.C., (2004) Int. J. Quantum Chem., 96, p. 312
  • Bazterra, V.E., Thorley, M., Ferraro, M.B., Facelli, J.C., (2007) J. Chem. Theory Comput., 3, p. 201
  • Kim, S., Orendt, A.M., Ferraro, M.B., Facelli, J.C., (2009) J. Comput. Chem., 30, p. 1973
  • Brooks, B.R., (1983) J. Comput. Chem., 4, p. 187
  • Mackerell, A.D., (1998) The Encyclopedia of Computational Chemistry, pp. 271-277. , P.v.R. Schleyer, John Wiley & Sons, Ltd
  • Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., Case, D.A., (2004) J. Comput. Chem., 25, p. 1157
  • Karamertzanis, P.G., Price, S.L., (2006) J. Chem. Theory Comput., 2, p. 1184
  • Aree, T., Bürgi, H.-B., (2012) J. Phys. Chem. A, 116, p. 8092
  • Tumanov, N.A., Boldyreva, E.V., Ahsbahs, H., (2008) Powder Diffr., 23, p. 307
  • Boldyreva, E.V., Drebushchak, T.N., Shutova, E.S., (2003) Z. Kristallogr., 218, p. 366
  • Boldyreva, E.V., Ivashevskaya, S.N., Sowa, H., Ahsbahs, H., Weber, H.-P., (2005) Z. Kristallogr., 220, pp. 50-57
  • Perdew, J.P., Ernzerhof, M., Burke, K., (1996) J. Chem. Phys., 105, p. 9982
  • Price, S.L., (2009) Acc. Chem. Res., 42, p. 117
  • Marom, N., (2013) Angew. Chem. Int. Ed., 52, p. 6629
  • Chisholm, J.A., Motherwell, S., (2005) J. Appl. Crystallogr., 38, p. 228

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