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

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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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Detalles Bibliográficos
Autores principales: Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C.
Formato: JOUR
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: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 todo:paper_15287483_v13_n5_p2181_Lund
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spelling todo:paper_15287483_v13_n5_p2181_Lund2023-10-03T16:21:10Z Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso Lund, A.M. Orendt, A.M. Pagola, G.I. Ferraro, M.B. Facelli, J.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
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
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.
format JOUR
author Lund, A.M.
Orendt, A.M.
Pagola, G.I.
Ferraro, M.B.
Facelli, J.C.
author_facet Lund, A.M.
Orendt, A.M.
Pagola, G.I.
Ferraro, M.B.
Facelli, J.C.
author_sort Lund, A.M.
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
url http://hdl.handle.net/20.500.12110/paper_15287483_v13_n5_p2181_Lund
work_keys_str_mv AT lundam optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
AT orendtam optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
AT pagolagi optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
AT ferraromb optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
AT facellijc optimizationofcrystalstructuresofarchetypicalpharmaceuticalcompoundsaplanewavedftdstudyusingquantumespresso
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