Computationally designed monomers for molecular imprinting of chemical warfare agents - Part V

The main objective of this research is to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of chemical warfare (CW) agents into complex monomeric systems. Molecular dynamic (MD) simulations were carried out for different monomeric molecular systems in order to predict the interaction energies, the closest approach distances and the active site groups between the simulated molecular systems and different CW agents. The minimized structures of CW agents have been obtained with the use of molecular mechanics approach. NVT MD simulations at room temperature were carried out to obtain equilibrated conformations in all cases. The simulated molecular systems consisted of a ligand (CW agents) and commonly used functional monomers.During this study, it was found that electrostatic interactions play the most significant role in the formation of molecular imprinting materials. The simulated systems indicate that the functional groups of monomers interacting with ligands tend to be either -COOH or CH2CH-.