Ponente
Descripción
The theoretical methods have been useful and essential tools in the research of the host-guest interactions in clays. It has been possible due to the implementation of appropriate force fields to simulate clays, as the CLAYFF [1]. It uses the SPC potential to reproduce the water interactions [2]. However, it is a limitation in order to combine with the most used organic force fields, AMBER [3] and CHARMM [4], that use the TIP3P water potential [5]. In the present work, MD simulations of the water-clay model system was done using a combination of CLAYFF with SPC and TIP3P water force fields in order to validate the use of TIP3P water model with the CLAYFF. The results shows very good agreement between radial distribution functions, and diffusion coefficients using both water potentials combined with CLAYFF. This fact open the possibility of use this clay force field with the CHARMM and AMBER force fields.
References:
[1] R. T. Cygan, J.-J. Liang, and A. G. Kalinichev, J. Phys. Chem. B 108, 1255 (2004).
[2] H. Berendsen, J. P. M. Postma, W. van Gunsteren, and J. Hermans, Interaction models for water in relation to protein hydration. In Intermolecular Forces, (Pullman, B., Ed.; D. Reidel: Amsterdam, 1981) pp. 331.
[3] J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J Comput Chem 25: 1157–1174, 2004.
[4] K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A. D. Mackerell Jr, J Comput Chem 31: 671–690, 2010
[5] W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)
