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      Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

      review-article
      , * ,
      Pharmaceutics
      MDPI
      DFT, periodic, crystal, API, CASTEP

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          Abstract

          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.

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          The SIESTA method forab initioorder-Nmaterials simulation

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            Density functional theory with London dispersion corrections

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              Quantum-mechanical condensed matter simulations with CRYSTAL

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                Author and article information

                Journal
                Pharmaceutics
                Pharmaceutics
                pharmaceutics
                Pharmaceutics
                MDPI
                1999-4923
                01 May 2020
                May 2020
                : 12
                : 5
                : 415
                Affiliations
                Chair and Department of Physical Pharmacy and Bioanalysis, Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 str., 02-093 Warsaw, Poland; annamazurek21@ 123456gmail.com (A.H.M.); dpisklak@ 123456wum.edu.pl (D.M.P.)
                Author notes
                [* ]Correspondence: lszeleszczuk@ 123456wum.edu.pl ; Tel.: +48-501-255-121
                Author information
                https://orcid.org/0000-0002-6925-6966
                https://orcid.org/0000-0002-5302-3797
                Article
                pharmaceutics-12-00415
                10.3390/pharmaceutics12050415
                7284980
                32369915
                a5650b2d-7f03-41de-b988-6be37f84d60f
                © 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/).

                History
                : 08 April 2020
                : 29 April 2020
                Categories
                Review

                dft,periodic,crystal,api,castep
                dft, periodic, crystal, api, castep

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