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Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the m...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7284980/ https://www.ncbi.nlm.nih.gov/pubmed/32369915 http://dx.doi.org/10.3390/pharmaceutics12050415 |
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author | Mazurek, Anna Helena Szeleszczuk, Łukasz Pisklak, Dariusz Maciej |
author_facet | Mazurek, Anna Helena Szeleszczuk, Łukasz Pisklak, Dariusz Maciej |
author_sort | Mazurek, Anna Helena |
collection | PubMed |
description | In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis. |
format | Online Article Text |
id | pubmed-7284980 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-72849802020-06-17 Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences Mazurek, Anna Helena Szeleszczuk, Łukasz Pisklak, Dariusz Maciej Pharmaceutics Review In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications of such calculations in pharmaceutical sciences are discussed. The mentioned topics include, among others, validation of the experimentally obtained crystal structures and crystal structure prediction, insight into crystallization and solvation processes, development of new polymorph synthesis ways, and formulation techniques as well as application of the periodic DFT calculations in the drug analysis. MDPI 2020-05-01 /pmc/articles/PMC7284980/ /pubmed/32369915 http://dx.doi.org/10.3390/pharmaceutics12050415 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Review Mazurek, Anna Helena Szeleszczuk, Łukasz Pisklak, Dariusz Maciej Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title | Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title_full | Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title_fullStr | Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title_full_unstemmed | Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title_short | Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences |
title_sort | periodic dft calculations—review of applications in the pharmaceutical sciences |
topic | Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7284980/ https://www.ncbi.nlm.nih.gov/pubmed/32369915 http://dx.doi.org/10.3390/pharmaceutics12050415 |
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