Molecularly imprinted polymers computational design

Nicholls IA et al (2009) Theoretical and computational strategies for rational molecularly imprinted polymer design. Biosens Bioelectron 25(3) 543-552... 

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. 

Subrahmanyam, S. Piletsky, S. Piletska, E. Chen, B. Karim, K. Turner, A. P. F., Bite-and-Switch approach using computationally designed molecularly imprinted polymers for sensing of creatinine, Biosens. Bioelectron. 2001,16, 631-637... 

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... 

Monti, S. Cappelli, C. Bronco, S. Giusti, P. Ciardelli, G., Towards the design of highly selective recognition sites into molecular imprinting polymers A computational approach,... 

A. J. Tunon-Blanco P., Computational approach to the rational design of molecularly imprinted polymers for voltammetric sensing of homovanillic acid, Anal. Chem. 2005, 77, 6741-6746... 

Legge, C., and Turner, A. P. F. (2001). Recognition of ephedrine enantiomers by molecularly imprinted polymers designed using a computational approach, 126,1826-1830. 

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. 

Ahmadi, F., Ahmadi, J., Rahimi-nasrabadi, M. (2011). Computational approaches to design a molecular imprinted polymer for high selective extraction of 3,4-methylenedioxymethamphetamine from nlasma. I. Chromatoar. A. 1218,7739-7747. 

Ahmadi, F., Rezael, H., Tahvilian, R. (2012). Computational-aided design of molecularly imprinted polymer for selective extraction of methadone from plasma and saliva and determination by gas chromatography, l.Chromatoar.A. 1270,9-19. 

Bagher, M., Khodadadian, M., Ahmadi, E. (2010). Computer aided-molecular design and synthesis of a high selective molecularly imprinted polymer for solid-phase extraction of furosemide from human nlasma. Anol. Chim. Acto. 658, 225-232. 

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. 

Gholivand, M.B., Torkashvand, M. and Malekzadeh, G. (2012) Fabrication of an electrochemical sensor based on computationally designed molecularly imprinted polymers for determination of cyanazine in food samples. Anal. Chim. Acta, 713, 36-44. 

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