Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

Autor: Anna Helena Mazurek, Łukasz Szeleszczuk, Dariusz Maciej Pisklak
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Pharmaceutics, Vol 12, Iss 5, p 415 (2020)
Druh dokumentu: article
ISSN: 12050415
1999-4923
DOI: 10.3390/pharmaceutics12050415
Popis: 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.
Databáze: Directory of Open Access Journals
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