Adsorption of terbium ion on Fc/dymethylacrylamide: application of Monte Carlo simulation

Abstract

The crosslinking of the Fc fragment (IgG antibody) on a polymer matrix about of dimethylacrylamide (DMA), melamide group (MG) and n-acryloxy succinimide (NAS) was analyzed through Monte Carlo simulation at 277.15K and pH 7, in where Gibs free energy and the dipole moment indicated the spontaneity of the reaction through van der Waals interactions. In addition, the QSAR properties determinated that both the surface area and the volume allow to carry out the physical adsorption of the Fc fragment that was verified through the electronic distribution of the electrostatic potential maps (MESP) where the nucleophilic zones (blue color) and electrophilic (red color) were observed, while the partition coefficient (Log P) indicated the solubility of the process. Subsequently, the analysis of the adsorption of the terbium ion (Tb⁺³) at 277.15K and a pH 7 in Fc/polymeric matrix was carried out, observing that the Fc fragment presented a flat-on optimization geometry attributed to the Tb⁺³ that generates electronic repulsions, as well as van der Waals forces, hydrogen bonds derived from the Cys aminoacids formed a polar structure and that was corroborated by the Log P negative. Finally, the surface area and volume determined that Tb⁺³ adsorption showed an increase in surface area and volume with temperature.

Keywords:
Fc; polymer; QSAR; Gibbs; Monte Carlo