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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. © 2013 American Chemical Society.

Registro:

Documento: Artículo
Título:Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
Autor:Lund, A.M.; Orendt, A.M.; Pagola, G.I.; Ferraro, M.B.; Facelli, J.C.
Filiación:Department of Chemistry, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Department of Biomedical Informatics, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, (1428), Buenos Aires, Argentina
Palabras clave:Crystal optimization; Crystal structure prediction; Dispersion-corrected density functional; Electronic structure theory; Force field methods; High degree of accuracy; Pharmaceutical compounds; Running parameters; Crystal structure; Density functional theory; Design for testability; Electronic structure; Structural optimization
Año:2013
Volumen:13
Número:5
Página de inicio:2181
Página de fin:2189
DOI: http://dx.doi.org/10.1021/cg4002797
Título revista:Crystal Growth and Design
Título revista abreviado:Cryst. Growth Des.
ISSN:15287483
CODEN:CGDEF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15287483_v13_n5_p2181_Lund

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Citas:

---------- APA ----------
Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B. & Facelli, J.C. (2013) . Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso. Crystal Growth and Design, 13(5), 2181-2189.
http://dx.doi.org/10.1021/cg4002797
---------- CHICAGO ----------
Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C. "Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso" . Crystal Growth and Design 13, no. 5 (2013) : 2181-2189.
http://dx.doi.org/10.1021/cg4002797
---------- MLA ----------
Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C. "Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso" . Crystal Growth and Design, vol. 13, no. 5, 2013, pp. 2181-2189.
http://dx.doi.org/10.1021/cg4002797
---------- VANCOUVER ----------
Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C. Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso. Cryst. Growth Des. 2013;13(5):2181-2189.
http://dx.doi.org/10.1021/cg4002797