RATIONAL DESIGN OF MOLECULARLY IMPRINTED POLYMERS: A DENSITY FUNCTIONAL THEORY APPROACH
National Environmental Engineering Research Institute, Jawaharlal Nehru Marg, Nagpur 440020, India; Tel.: +91-712-2249884; Fax: +91-712-2249896; E-Mail: rj_krupadam@neeri.res.inAbstract ... 77 5.1 Introduction ... 78 5.2 Materials and Methods ... 81 5.3 Results and Discussion ... 87 5.4 Conclusions...
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Published in | Advanced Polymeric Materials pp. 95 - 116 |
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Format | Book Chapter |
Language | English |
Published |
United Kingdom
Apple Academic Press
2015
Apple Academic Press, Incorporated |
Subjects | |
Online Access | Get full text |
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Summary: | National Environmental Engineering Research Institute, Jawaharlal
Nehru Marg, Nagpur 440020, India; Tel.: +91-712-2249884;
Fax: +91-712-2249896; E-Mail: rj_krupadam@neeri.res.inAbstract ... 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 ... 96ABSTRACTThe molecular imprinting technology that has recently demonstrated great
potential for producing artificial receptors that challenge their naturalcounterparts. 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). |
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ISBN: | 9781771880961 1771880961 |
DOI: | 10.1201/b18943-10 |