Abstract: The main objective of this research was to develop and apply state-of-the-art computational tools to achieve fundamental understanding on the governing intermolecular interactions during molecular imprinting of 17β-estradiol into complex polymeric systems. Molecular dynamics (MD) simulations were performed for systems modeling all species including template, functional monomer, and crosslinker in explicit solvent and at a variety of temperatures, thereby representing the experimental pre-polymerization solution. Simulated annealing resulted in 1000 configurations of the complex system at the low energy state. The classification of these configurations indicates the most prevalent complex types and the frequency of occurrence for each complex. Different functional monomers and cross-linkers were evaluated according to their interaction energy and H-bonding percentage. Furthermore, experimental spectroscopic investigations of pre-polymerization solutions were used to confirm the results from the MD simulations. From these data, the binding ratio and binding constant between template and functional monomer were calculated. In addition, chromatographic studies of the synthesized MIPs provided insight on the importance of functionality of the monomer during selective estradiol rebinding processes.
Template and target information: 17β-estradiol

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