A method for the computational determination of the binding motifs in molecularly imprintedpolymers and xerogels is proposed. A RandomDock extension to the open source molecular editorAvogadro is employed in order to generate multiple random geometries of the templatesand monomers which are subsequently optimized using dispersion corrected density functional theory.Analysis of the most stable structures obtained shows that they maximize the number ofintramolecular hydrogen bonds in the tetracycline molecule. In addition, hydrogen bonding interactions between thesilane and the TC and ETC molecules are observed. The bonding between the silanes and ATC/EATC, on the other hand, is unspecific and primarily due to dispersion. Systems with tetraethoxysilane as the monomer show the lowest, most favorable binding energy compared to other silanes.

Determination of the structures of imprinted polymers and xerogels: A random docking approach

245th National Meeting (2013)

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