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Reference type: Journal
Authors: Nicholls IA, Andersson HS, Charlton C, Henschel H, Karlsson BCG, Karlsson JG, O'Mahony J, Rosengren AM, Rosengren KJ, Wikman S
Article Title: Theoretical and computational strategies for rational molecularly imprinted polymer design.
Publication date: 2009
Journal: Biosensors and Bioelectronics
Volume: 25
Issue: (3)
Page numbers: 543-552.
DOI: 10.1016/j.bios.2009.03.038
Alternative URL: http://www.sciencedirect.com/science/article/B6TFC-4W04KG2-1/2/f9850d2f98e80346335effcb06a954f9

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
Template and target information: Review - MIPs by rational design
Author keywords: ab initio, chemometrics, molecularly imprinted polymer, molecular imprinting, Molecular dynamics, Semi-empirical, thermodynamics

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