National Environmental Engineering Research Institute, Jawaharlal Nehru Marg, Nagpur 440020, India; Tel.: +91-712-2249884; Fax: +91-712-2249896; E-Mail: [email protected]

Abstract ................................................................................................... 77 5.1 Introduction .................................................................................... 78 5.2 Materials and Methods ................................................................... 81 5.3 Results and Discussion .................................................................. 87 5.4 Conclusions .................................................................................... 95 Acknowledgments ................................................................................... 95 Keywords ................................................................................................ 96 References ............................................................................................... 96

ABSTRACT

The molecular imprinting technology that has recently demonstrated great potential for producing artificial receptors that challenge their natural

counterparts. The stability and low cost of molecularly imprinted polymers (MIPs) make them advantageous for application as sensory materials, immunosorbents and adsorbents in environmental and biomedical fields. However, the imprinted polymer properties such as selectivity, capacity and binding kinetics towards the target molecule primarily depends on polymer composition and conditions followed during molecular imprinting. Availability of huge number of functional and cross-linking monomers, it would be time consuming as well as intense quantities of materials/reagents are required to select more appropriate polymer composition based on experiments for a given molecule. To overcome this constraint, the rational design using computer simulations has recently emerged as an efficient and experimental free way of selection of suitable polymer precursors to achieve the optimum molecular recognition properties of imprinted polymers. In this article, a new combinatorial screening method was proposed based on density functional theory (DFT) for selection of polymer precursors for microcystin-LR specific. The study also discusses about on the nature of intermolecular interactions responsible for high selectivity for the microcystin-LR (Scheme 1).