CHAPTER 7: Theoretical and Computational Strategies in Molecularly Imprinted Polymer Development
Published:25 Apr 2018
I. A. Nicholls, G. D. Olsson, B. C. G. Karlsson, S. Suriyanarayanan, and J. G. Wiklander, in Molecularly Imprinted Polymers for Analytical Chemistry Applications, ed. W. Kutner and P. S. Sharma, The Royal Society of Chemistry, 2018, pp. 197-226.
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Theoretical and computational studies of molecular imprinting have helped provide valuable insights concerning the nature of the molecular-level events underlying the recognition characteristics of molecularly imprinted materials. Here, we first present an overview of a thermodynamic treatment of factors governing the behaviour of these functional materials, and then a summary of the development and current status of the use of computational strategies for studying aspects of molecular imprinting and the resulting material properties.