Application of computational methods in the design of molecularly imprinted polymers (review)

This review aims to overview applications of computational methods, such as molecular mechanics, molecular dynamics, Monte Carlo simulations, quantum mechanics, and statistical simulations in designing molecularly imprinted polymers (MIPs). The potential of aforementioned computational methods to avoid costly trial-and-error experiments and better understand the processes at each step is demonstrated. The preparation of MIPs step-by-step and demonstrate numerous examples in which the computational methods were applied to solve emerging challenges are overviewed. The selection of chemicals, including monomers, solvents, and cross-linkers, by different computational means is discussed. In silico modelling of the polymerisation step effectively simulates the fabrication of the MIPs is presented. Combining these findings makes it feasible to create polymeric structures with imprinted binding sites. Researchstudies that employed computational methods for evaluating MIP selectivity and recognition ability and the results are overviewed. The examined studies proved the significance and the functionality of computational methods for MIP design.