Design of MIPs

The development of a MIP normally starts with a given template. The first task is to select the components of the MIP, that is, the monomer(s), the cross-linker(s), the porogen and the initiator. The components can be added in various ratios and the polymerization can be carried out under a range of conditions. The design of a MIP is often quite a complex task and requires some kind of optimization strategy. 

---

Table 6.1 Computational procedures for the rational design of MIPs Molecular mechanics... 

The following sections discuss each of the above-mentioned computational methods for the rational design of MIPs. Table 6.1 summarizes the different computational procedures adopted for the rational design of MIPs for a variety of templates or analysis of polymer properties. 

In this first example of rational design of MIP using the above-mentioned protocol,43 we demonstrated the proof of concept where the screening of the virtual library of monomers led to an optimized MIP composition specific for creatinine. When this polymer was synthesized in the laboratory, it demonstrated superior selectivity in comparison to a MIP that was prepared using a traditional functional monomer methacrylic acid (MAA). In this work, we combined the above-described computational procedure for rational design of MIPs with a Bite-and-Switch approach for the detection of polymer-template interaction120(Fig. 6.3). 

We also reported a design of MIP with high-binding capacity suitable for large scale extraction of abacavir, a HIV-1 reverse transcriptase inhibitor.78 The MIP based on IA possessed very high-binding capacity for the template, up to 15.7% in 50mM Na-acetate buffer (pH 4.0). 

The field of sustainable polymers is budding and growing at an unrivaled rate. Molecularly imprinted polymers (MIPs) are the polymer networks endowed with the ability to recognize specific molecules and have an enormous potential for the variety of applications. A perspective is offered in this chapter for the computational modeling-based rational design of MIPs for pharmaceuticals and preparation of different MIPs formats using various polymerization methods. The versatility of application of MIPs in pharmaceutical industries is also emphasized. 

Computational Modeling for Rational Design of MIPs for Pharmaceutical Templates... 

An Overview of Computational Methods Used in Rational Design of MIPs... 

These approaches to the rational design of MIPs have shown that in silico screening of suitable monomers for each specific template can significantly shorten the process and improve the... 

Other researchers have attempted to bypass the tedious hit-or-miss experimental approach in favor of computational techniques [40].The computational approach could turn into a useful tool for the design of MIPs and is covered in Chapter 8. 

IV. MOLECULAR MODELING AND COMPUTER SIMULATION TOOLS FOR THE DESIGN OF MIPS... 

Other simulation experiments performed in our laboratory include design of MIP adsorbents for solid-phase extraction of atrazine [77], DDT, lindane, aflatoxin Bl, ochratoxin A, and tylosin (unpublished data) and the development of assay/ sensor recognition elements for biotin (unpublished data) and creatinine [78]. In all these cases, molecular modeling proved to be a useful tool for MIP design. It would... 

---