An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance

Abstract

Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.

Factors Affecting Preparation of Molecularly Imprinted Polymer and Methods on Finding Template-Monomer Interaction as the Key of Selective Properties of the Materials

“…The development of in silico-based technology makes it easy to select MIP components such as templates, functional monomers, and suitable porogens [ 88 , 89 ]. In addition, it can be used to determine intermolecular interactions that occur in the pre-polymerization mixture [ 88 ].…”

Elucidating doxycycline loading and release performance of imprinted hydrogels with different cross-linker concentrations: a computational and experimental study

“…1a. Both force fields are popularly used (9) in the selection of functional monomers for molecular imprinting [65]. Therefore, their agreement on the results can improve the reliability of the calculations.…”

Identifying Potential Machine Learning Algorithms for the Simulation of Binding Affinities to Molecularly Imprinted Polymers

“…A lot of data therefore exists in regard to different compositions of MIPs with a corresponding template. The data however lack depth, with specific MIP binding data generally only extending towards the template molecule and a few analogues/interferants [36]. Finding datasets that provide a sufficient amount of molecular species binding to a MIP is therefore a tricky task.…”