Core C: The Molecular Modeling/Computational Biology Core - John O. Trent, Ph.D,

One of the overriding goals of the Brown Cancer Center is translational research.  One way to achieve this is to provide a conduit for investigators studying particular molecular targets to conduct structure-based drug design. The Molecular Modeling Core Facility is an integral part of the MT-COBRE which is used by all the COBRE investigators and many NIH funded investigators.  It provides a natural entryway for structural biological approaches developed by MT-COBRE scientists and through its close interaction with the NMR Core, biophysicists, molecular biologists, chemists, medicinal chemists, computer scientists, and biochemists.  The overall goal of the Facility is rationalization, prediction, and design, i.e. the rationalization of experimental data, the prediction of new empirical experiments, and the structure-based drug design of new agents.

The aims of this Core are to:

  1. provide equipment and expertise for a variety of modeling applications;
  2. facilitate structure-based drug design for drug discovery and drug development, including facilitating testing of targeted compounds;
  3. provide a bridge between crystallography, NMR, medicinal chemistry, and other disciplines;
  4. provide a collaborative environment for the BCC;
  5. inform the Structural Biology Program of advances in the field, and to implement them;
  6. educate the Structural Biology Program and others on possible enhancements to their research; and
  7. train students on “state-of-the-art” molecular modeling.

These aims are met by maintaining state-of-the-art software and computational resources to support collaborative interactions with MT-COBRE and other investigators.