Theoretical and computational strategies for rational molecularly imprinted polymer design |
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Authors: | Ian A. Nicholls, H kan S. Andersson, Christy Charlton, Henning Henschel, Bj rn C.G. Karlsson, Jesper G. Karlsson, John O Mahony, Annika M. Rosengren, K. Johan Rosengren,Susanne Wikman |
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Affiliation: | aBioorganic and Biophysical Chemistry Laboratory, School of Pure & Applied Natural Sciences, University of Kalmar, SE-391 82 Kalmar, Sweden |
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Abstract: | The further evolution of molecularly imprinted polymer science and technology necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. A combination of the rapid growth in computer power over the past decade and significant software developments have opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers. |
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Keywords: | Ab initio Chemometrics Molecularly imprinted polymer Molecular imprinting Molecular dynamics Semi-empirical Thermodynamics |
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