title: Rational design of molecularly imprinted polymers.
abstract: Molecular imprinting is the process whereby a polymer matrix is cross-linked in the presence of molecules with surface sites that can bind selectively to certain ligands on the polymer. The cross-linking process endows the polymer matrix with a chemical 'memory', such that the target molecules can subsequently be recognized by the matrix. We present a simple model that accounts for the key features of this molecular recognition. Using a combination of analytical calculations and Monte Carlo simulations, we show that the model can account for the binding of rigid particles to an imprinted polymer matrix with valence-limited interactions. We show how the binding multivalency and the polymer material properties affect the efficiency and selectivity of molecular imprinting. Our calculations allow us to formulate design criteria for optimal molecular imprinting.
authors.affiliation: International Research Center for Soft Matter, Beijing University of Chemical Technology, Beijing, China. jd489@cam.ac.uk and Department of Chemistry, University of Cambridge, Cambridge, UK.
authors.forename: Tine
authors.initials: T
authors.lastname: Curk
authors.affiliation: International Research Center for Soft Matter, Beijing University of Chemical Technology, Beijing, China. jd489@cam.ac.uk.
authors.forename: Jure
authors.initials: J
authors.lastname: Dobnikar
authors.affiliation: Department of Chemistry, University of Cambridge, Cambridge, UK.
authors.forename: Daan
authors.initials: D
authors.lastname: Frenkel