James Graham Brown Cancer Center

The molecular modeling facility offers several computational biology services such as generation, dynamics and analysis of molecular structures of proteins (including membrane proteins) and nucleic acids, investigating the interaction of protein:ligand, protein:protein, protein:nucleic acid interactions, nucleic acid:ligand complexes, drug discovery including virtual screening against any target, and limited bioinformatics.

The Molecular Modeling Facility was created in 1999 when the Director, Dr. John Trent, was recruited to the Brown Cancer Center. It comprises 6 servers with a total of 550 processors, six graphics workstations, 8 PC/Macs, and, in collaboration with Dataseam, a 3000 processor distributed computing grid. This is in contrast to the original facility, which had three 4-processor servers and two graphics workstations. The Molecular Modeling Facility is an integral part of the structural biology program and works closely with the NMR Facility, biophysicists, molecular biologists, chemists, computer scientists, and biochemists. The core has evolved into a highly collaborative center that provides expertise and resources not available elsewhere in the region. The philosophy of the Facility is rationalization, prediction, and design. The rationalization of experimental data, the prediction of new empirical experiments, and the structure-based drug design of new agents. These aims are being met by maintaining state-of-the-art software and computational resources available to all Cancer Center members. It is the major source of drug discovery at the Brown Cancer Center.