@misc{10481/55401,
year = {2018},
month = {2},
url = {http://hdl.handle.net/10481/55401},
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.},
organization = {This work is funded by the Andalusian Government projects (RNM1897) and the MINECO project
FIS2016-77692-C2-2P. It also supported by the Egyptian Cultural Affairs and Missions Sector (Plan 2013-2014),
Ministry of Higher Education.},
publisher = {MDPI},
keywords = {Halloysite},
keywords = {5-aminosalicylic acid},
keywords = {Surface adsorption},
keywords = {DFT calculations},
keywords = {Force fields},
keywords = {Nanotubes},
title = {Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube},
doi = {10.3390/min8020061},
author = {Borrego Sánchez, Ana María and Awad, Mahmoud E. and Sainz Díaz, Claro Ignacio},
}