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Protein Binding
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Protein Binding

June 30, 2010
Protein Binding Cytochrome P450, a heme enzyme responsible for drug metabolism in the body, has been modeled on the University at Buffalo's Center for Computational Research's computers using Density Functional Theory. The activity of this enzyme occurs after binding to the protein Putidaredoxinb. The calculations predicted changes in the active site geometry of Cytochrome P450 upon binding, which have been verified experimentally. More about this ImageWhile the individual faculty members who carried out this research have grants with a diverse set of agencies such as the National Science Foundation (NSF), the National Institutes of Health, and the Department of Energy, the computing gresources utilized for this research were provided by the University at Buffalo's (UB) CCR, which was started in 1998 with a funding from a NSF Major Research Infrastructure (MRI) grant. From its relatively humble beginnings in 1998, CCR has become a substantial academic supercomputing facility, with a technical staff of 13 and a computing capacity of about 13 Tflops. The five faculty members at UB that were principal investigators on the NSF MRI grant, which was titled "Structural Studies and Methodologies in Chemistry and Molecular Biology," were Philip Coppens, Thomas Furlani, Jiali Gao, Harry King, and Russ Miller. For more information about CCR, visit the CCR Web site at http://www.ccr.buffalo.edu/. (Date of Image: April 2007)