On the structure of molecularly imprinted polymers by modifying charge on functional groups through molecular dynamics simulations

Molecularly imprinted polymers (MIPs) have been widely applied in many fields owing to their advantages. The recognition mechanism between target molecules and MIPs and the influence of dominant factor on the recognition process are still poorly understood. In this paper, a cubic methacrylate-based MIP model was constructed, and the charge on carboxyl group atoms was changed artificially to investigate the recognition process. It is found that the diffusion coefficients of the target molecules (cholesterol) are not affected by polymer network structure. The recognition process is mainly determined by the mesh sizes of the polymer network. In addition, the structure of modified MIP systems was also discussed from the viewpoints of radial distribution function and hydrogen bonds system. These results suggest that the polymer matrix structure would be enhanced with an increase in charge. Thus, it influences the structure of the water molecules in the system a little.