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Erratum published on 29 June 2018, see Minerals 2018, 8(7), 280.

Open AccessArticle
Minerals 2018, 8(2), 61; https://doi.org/10.3390/min8020061

Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube

1
Andalusian Institute of Earth Sciences, University of Granada, Av. de las Palmeras 4, 18100 Granada, Spain
2
Department of Pharmacy and Pharmaceutical Technology, Faculty of Pharmacy, University of Granada, Campus de Cartuja s/n, 18071 Granada, Spain
3
Department of Geology, Faculty of Science, Al Azhar University in Cairo, Nasr City 11884, Egypt
*
Author to whom correspondence should be addressed.
Received: 29 December 2017 / Revised: 25 January 2018 / Accepted: 31 January 2018 / Published: 11 February 2018
(This article belongs to the Special Issue Molecular Simulation of Mineral-Solution Interfaces)
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Abstract

Halloysite nanotubes are becoming interesting materials for drug delivery. The knowledge of surface interactions is important for optimizing this application. The aim of this work is to perform a computational study of the interaction between 5-aminosalicylic acid (5-ASA) drug and halloysite nanotubes for the development of modified drug delivery systems. The optimization of this nanotube and the adsorption of different conformers of the 5-ASA drug on the internal surface of halloysite in the presence and absence of water were performed using quantum mechanical calculations by using Density Functional Theory (DFT) and methods based on atomistic force fields for molecular modeling, respectively. View Full-Text
Keywords: halloysite; 5-aminosalicylic acid; surface adsorption; DFT calculations; force fields; nanotubes halloysite; 5-aminosalicylic acid; surface adsorption; DFT calculations; force fields; nanotubes
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Borrego-Sánchez, A.; Awad, M.E.; Sainz-Díaz, C.I. Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube. Minerals 2018, 8, 61.

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