Molecular Modeling of dendrimers for Unimolecular Imprinting

Tahir Cagin*, Ryan Martin, and William A Goddard III

Materials and Process simulation Center, California Institute of Technology,
Pasadena, CA 91125, U.S. A.


The development of unimolecular imprinting is critical in many nanoscale applications ranging from the development of new chemical sensors, electronic, chemical sensing, nano- and molecular-electronics and shape and functional group selective binding especially for nanoscale caltalytic reactors. Dendrimers due to their very well defined structures are the most likely candidates for this purpose. Recently, Zimmerman has proposed dendrimers with homoallyl groups on their periphery which could be linked through a ring closing methathesis reaction. These dendrimers contain three cleavable ester bonds at their core with robust ether linkages throughout the remaining structure. The determination and study of the three dimensional molecular struture of these supramolecular assemblies is a challanging problem. Using Continuous Configurational Biased Monte Carlo Method we have developed candidate 3-D molecular strucures after annealing these structures using molecular dynamics methods we have generated the final cross cross linked supramolecular dendrimer structures for molecular imprinting. We will present the method and results of these structural, energetic and functional properties of these dendrimers for nanoscale applications.