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.
*tahir@wag.caltech.edu
http://www.wag.caltech.edu/home/tahir/
Abstract
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.