Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso

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 expe...

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Autores principales:	Pagola, Gabriel Ignacio, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	2013
Materias:	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
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15287483_v13_n5_p2181_Lund http://hdl.handle.net/20.500.12110/paper_15287483_v13_n5_p2181_Lund
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_15287483_v13_n5_p2181_Lund
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spelling	paper:paper_15287483_v13_n5_p2181_Lund2023-06-08T16:19:40Z Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Facelli, Julio César 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 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. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15287483_v13_n5_p2181_Lund http://hdl.handle.net/20.500.12110/paper_15287483_v13_n5_p2181_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	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
spellingShingle	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 Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Facelli, Julio César Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
topic_facet	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
description	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.
author	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Facelli, Julio César
author_facet	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Facelli, Julio César
author_sort	Pagola, Gabriel Ignacio
title	Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
title_short	Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
title_full	Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
title_fullStr	Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
title_full_unstemmed	Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso
title_sort	optimization of crystal structures of archetypical pharmaceutical compounds: a plane-wave dft-d study using quantum espresso
publishDate	2013
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15287483_v13_n5_p2181_Lund http://hdl.handle.net/20.500.12110/paper_15287483_v13_n5_p2181_Lund
work_keys_str_mv	AT pagolagabrielignacio optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso AT ferraromartabeatriz optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso AT facellijuliocesar optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
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Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso

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