Modeling polymer precursors for preparation of molecularly imprinted polymers for drug delivery and sensing

Molecularly imprinted polymers (MIPs) are synthetic receptors and are promising alternatives to natural receptors (e.g. antibodies) for a range of applications requiring specific and selective molecular recognition (e.g. sensing, drug delivery, sample clean and separation, etc.). In the absence of a rational approach to the design of MIPs, monomer selection is often made on the basis of previous experience or chemical intuition which can be time intensive and very expensive. Here, we present an example of a careful computational analysis of selected monomers with the main purpose to screen out the least suitable and identify the most appropriate ones. The modeling is based on the statistical mechanical theory of molecular liquids in terms of the Reference Interaction Site Model (RISM). With this instrument, we are be able to yield one- and three-dimensional distribution functions of interaction sites constituting the molecules and predict the solution structure and thermodynamics of its species on the nanometer scale. The recommendations for synthesis and subsequent experimental verification of selected monomers are based on visual examination of the solvent nanomorphology and quantitative analysis of their thermodynamic properties, both predicted by modeling.