Chapter 2 - Computer-aided modeling for rational design of molecularly imprinted polymers

Abstract

Computer-aided modeling is used for selection of suitable functional monomers, cross-linkers, and solvents toward the rational design of molecularly imprinted polymers (MIPs). It helps to investigate the correct ratio of template and functional monomer required for synthesizing an efficient molecularly imprinted polymer (MIP). Different modeling methods like Molecular docking, Molecular dynamics, Density functional theory (DFT), and Ab initio calculations are mainly applied to investigate the interactions between template and functional monomers. These interactions are calculated by computing the geometry, single-point energy, and binding energy of an MIP system. The optimized geometries at different template to functional monomer molar ratios, mode of bonding between template and functional monomer, changes in charge on natural bond orbital (NBO), and binding energy calculations are used for rational design of MIPs.