Design, Synthesis, and Optimization of Monomers and Polymers

     New biodegradable polymers and the possibilities they open for design and function of implanted devices are exciting developments in the biomaterials field. Whether they are used to facilitate a controlled drug delivery function within the body or to regenerate lost tissue, these materials are crucial to the development of a wide range of new medical applications. The current trend suggests that, in the near future, permanent prosthetic implants will give way to fully degradable devices, decreasing both pain and risks to patients and cost to society.

 

   
     (A) Chemical structures of the diacids used to create structural variations in the polymer backbone (Y). (B) Chemical structures of the diphenols used to create structural variations at the polymer pendent chain (R).
During the early 21st century, computational modeling has emerged as a significant research activity in polymeric biomaterials science.  Its heightened importance is attributable to three factors.  First, the development of high throughput combinatorial polymer synthesis techniques enabled the creation of polymer libraries of extraordinary size.  For example, a tyrosine-derived library of polyarylates developed by the Kohn Lab in 1998 comprises eight diacids and fourteen diphenols for a total of 112 polymers.  By contrast, a large virtual library of polymethacrylates, recently designed by the Kohn Lab, contains more than 40,000 polymers.  Second, researchers have recognized that modeling techniques developed in computational chemistry (e.g., drug discovery) and computer science are readily adaptable to biomaterials science.  This technology transfer leverages the longstanding research programs in these related fields to provide new modeling capabilities in biomaterials science. Third, computational resources have continued to expand at a dramatic rate.  Cluster computing, now both commonplace and inexpensive, enabled application of detailed physical modeling (e.g., Molecular Dynamics [MD] simulation) to specific problems in biomaterials science.  Please see the  pages below for more information on current projects.

 

 

 




  Design, Synthesis, and Optimization of Monomers and Polymers