A Review of Computer Simulation-Assisted Molecularly Imprinted Polymers

Molecularly imprinted polymers(MIPs) are synthesized using molecular imprinting technology(MIT) to achieve specific recognition and selective adsorption of template molecules and their analogs. Optimizing the polymerization conditions can significantly enhance their recognition capabilities. However, relying solely on experimental methods for this optimization is resource-intensive and laborious. Computational simulation offers a more convenient, environmentally friendly, and accurate alternative. This paper reviews recent advancements in computational simulation and software used in MIP development, explains the mechanism of molecular bond formation through the analysis of molecular orbital theory and simulation results, and concludes with a prospective look on the need for computational simulation to drive the development of MIT, and the important role of computer simulation in mitigating potential pressures on ecosystems by replacing experiments.