Molecularly imprinted polymers molecular modelling

SENSORS BASED ON FREE-STANDING MOLECULARLY IMPRINTED POLYMER MEMBRANES. COMPUTATIONAL MODELLING OF SYNTHETIC MIMICKS OF BIORECEPTORS... 

Molecular modelling of opioid receptor-ligand complexes, 40 (2002) 107 Molecularly imprinted polymers,... 

Si HZ, Zhang KJ, Hu ZD et al. (2007) QSAR model for prediction capadty factor of molecular imprinting polymer based on gene expression programming. QSAR Comb Sd 26 41-50... 

Rosengren AM, Karlsson JG, Andersson PO, Nicholls lA. Chemometric models of template— molecularly imprinted polymer binding. Anal Chem 2005 77 5700-5705. 

Wulff G, Gross T, Schonfeld R (1997) Enzyme models based on molecularly imprinted polymers with strong esterase activity. Angew Chem Int Ed Engl 36 1962... 

Emgenbroich M, Wulff G (2003) A new enzyme model for enantioselective esterases based on molecularly imprinted polymers. Chem Eur J 9 4106... 

Abstract Artificial receptors have been in use for several decades as sensor elements, in affinity separation, and as models for investigation of molecular recognition. Although there have been numerous publications on the use of molecular modeling in characterization of their affinity and selectivity, very few attempts have been made on the application of molecular modeling in computational design of synthetic receptors. This chapter discusses recent successes in the use of computational design for the development of one particular branch of synthetic receptors - molecularly imprinted polymers. 

Chianella, I. Karim, K. Piletska, E. V. Preston, C. Piletsky, S. A., Computational design and synthesis of molecularly imprinted polymers with high binding capacity for pharmaceutical applications-model case Adsorbent for abacavir, Anal. Chim. Acta. 2006, 559, 73-78... 

In order to develop a general procedure for rational design of the imprinted polymers the new computational method was recently developed in Cranfield was used. It involved screening of a virtual library of molecular models of fimctional monomers, containing polymerizable residues and residues able to form e.g., elearostatic interactions with the templates (Fig. 3). 

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. 

Pardeshi, S., Patrikar, R., Dhodapkar, R., Kumar, A. (2012). Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design. 1. Mol Model.. 18, 4797-4810. 

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