Molecular Modeling Facility

Director:  Roland L. Dunbrack, Jr, PhD
Contact: Mark D. Andrake, PhD, Manager
& Phone
Pricing &        
Contact Mark Andrake for pricing and scheduling.


Structural information at the molecular level is critical to understanding the biological processes associated with cancer. The Molecular Modeling Facility analyzes experimental and predicted three-dimensional structures of proteins and protein complexes in all areas of cancer biology. The function of biological molecules is based on their three-dimensional shapes, how these shapes fit together, and how these molecular complexes change shape to perform functions. This information can reveal the role of each molecule in a complex biological process. Molecules to alter or inhibit biological events associated with cancer can be designed based in part on structural information about the molecular targets.

The structures of over 6,000 human proteins are known in whole or in part by X-ray crystallography and NMR experiments and are publicly available in our Protein Data Bank. We estimate that 9,500 additional human proteins can be modeled based on homology to experimental structures available in the bank. This greatly extends the experimental structural information available to additional human protein targets and proteins in model organisms frequently used in laboratory studies.