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 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 COBRE scientists and through its close interaction with the NMR Center, 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 the 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 7. train students on "state of the art" molecular modeling These aims will be met by maintaining state-of-the-art software and computafional resources which will support collaborative interactions with COBRE and other investigators.

Public Health Relevance

The Modeling Core is directly involved in drug discovery. It enables almost any investigator to determine if their system is targetable and provides potential compounds for testing as chemical probes or new drugs. This adds a new direct route for translational research that otherwise would not be available to many investigators.

National Institute of Health (NIH)
Center Core Grants (P30)
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Special Emphasis Panel (ZGM1)
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University of Louisville
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Shah, P P; Lockwood, W W; Saurabh, K et al. (2015) Ubiquilin1 represses migration and epithelial-to-mesenchymal transition of human non-small cell lung cancer cells. Oncogene 34:1709-17
Zhao, Guoping; Zhu, Yanglong; Eno, Colins O et al. (2014) Activation of the proapoptotic Bcl-2 protein Bax by a small molecule induces tumor cell apoptosis. Mol Cell Biol 34:1198-207
Gray, Robert D; Trent, John O; Chaires, Jonathan B (2014) Folding and unfolding pathways of the human telomeric G-quadruplex. J Mol Biol 426:1629-50
Wilburn, Damien B; Bowen, Kathleen E; Doty, Kari A et al. (2014) Structural insights into the evolution of a sexy protein: novel topology and restricted backbone flexibility in a hypervariable pheromone from the red-legged salamander, Plethodon shermani. PLoS One 9:e96975