Project Director, Glenn Kellog, Ph.D

As the efforts for discovering and developing new therapeutic agents for treatment of disease has accelerated, computational simulation techniques and the desire for visualization of structure and structure-function relationships have come to the forefront. While the major users of computational drug discovery technology are based in the pharmaceutical and biotechnology industries, many of the developers of state-of-the-art computational technology are academic. One application of I2 that we are exploring is linking academic laboratories that have expertise in developing computational chemistry methods to energize collaborations. VCU is working with academic developers at other I2 institutions to bring together our complementary computational methods via I2. For example, Dr. Brian Shoichet of Northwestern University (one of the creators of the popular DOCK program for structure modeling of protein-ligand complexes) is interested in collaborating with VCU scientists who have been inventing new methodology for understanding the energetics of biomacromolecular complexes.

Another aspect of our project is the storage, manipulation and display of very large crystallographic data sets of biomacromolecular structure between and among I2 institutions