Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube Borrego Sánchez, Ana María Awad, Mahmoud E. Sainz Díaz, Claro Ignacio Halloysite 5-aminosalicylic acid Surface adsorption DFT calculations Force fields Nanotubes 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. 2019-04-09T12:34:43Z 2019-04-09T12:34:43Z 2018-02-11 info:eu-repo/semantics/article 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; doi:10.3390/min8020061. 2075-163X http://hdl.handle.net/10481/55401 10.3390/min8020061 eng http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess Atribución 3.0 España MDPI