Ponente
Descripción
In recent years, the use of the clays as a support material for drugs in a controlled drug release systems stands out. These materials are abundant in nature, having a low cost and compatibility with the environment. It is interesting to note that the interactions that justify the formation of a composite material clay-drug are conditioned by multiple variables such as the adsorbent, the drug, the presence of cations and water molecules in the clay interlayer. In spite of the importance of such interactions it is difficult to elucidate their nature from the experimental point of view. In such a context, the computational approaches become attractive; in particular, Molecular Dynamics simulations. Nevertheless, the input files for those systems are very large and cumbersome to be generated for user. In this work, new computational tools were generated to automate the building of the input files of different structural models by means of Molecular Dynamics using DLPOLY code [1]. These tools have the advantage of being universal, so they can be employed in any system involving organic molecules and clays. Three types of structural models were considered: 1) an unit cell of an organic molecule (drug), 2) a computational box containing the molecule surrounded by water molecules and 3) the molecule inserted in the clay interlayer. In the Molecular Dynamics simulations were employed the following force fields: 1) AMBER for drugs [2]; 2) TIP3P model for water molecules [3] and 3) CLAYFF for clays [4], adapted by Marry [5].
References:
[1] I. Todorov, W. Smith, K. Trachenko, and M. Dove, J. Mater. Chem. 16, 1911 (2006).
[2] J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comp. Chem., 25, 1157 (2004).
[3] W. L. Jorgensen, J. Chandrasekhar, J. D Madura. Chem Div (1998).
[4] R. T. Cygan, J. J, Liang, A. G. Kalinichev, J. Phys. Chem. B, 108, 1255 (2004).
[5] V. Marry, E. Dubois, N. Malikova, S. Durand Vidal, S. Longeville, J. Breu, Environ Sci. Thnol. 45, 2850 (2011).
