Pictured on the cover of the 2007 CASC Brochure is the active site of the enzyme (protein) Cytochrome P450, which plays a crucial role in the metabolism of drugs and toxins in our body. Cytochrome P450 was modeled on the 13 Teraflop Linux cluster at the University at Buffalo’s Center for Computational Research (CCR) using Density Functional Theory. The calculations predict changes in the active site geometry upon binding of the protein Putidaredoxin, key to the function of Cytochrome P450. Insight such as this, which is in many cases available only through high-performance computing, is critical to the development of new therapeutic measures to treat disease and improve the quality of life.

The calculations were carried out by UB researchers Doctors Marek Freindorf and Thomas R. Furlani of CCR, and by Doctors Jing Kong and Yihan Shao of Q-Chem, Inc., Pittsburgh, Pennsylvania. The resulting image was created using VMD [Visual Molecular Dynamics] and then rendered on a visualization cluster using POV-Ray [Persistence of Vision Raytracer] by Adam Koniak of the CCR.

Founded in 1989, the Coalition for Academic Scientific Computation (CASC) is an educational nonprofit organization with 50 member institutions representing many of the nation’s most forward thinking universities and computing centers. CASC advocates the use of the most advanced computing technology to accelerate scientific discovery critical to national competitiveness, global security, and economic success. CASC also promotes advanced technology as an essential tool in the development of a skilled and diverse 21st century workforce to fuel the nation’s technological leadership.

The mission of CASC is to:

• disseminate information about the value of high performance computing and advanced communications technologies;

• provide an expert resource for the Executive Office of the President, the Congress, and federal agencies, as well as state and local government bodies; and

• facilitate information exchange within the academic scientific computation and communication community.

Computational science has become the third pillar of scientific enterprise, a peer with traditional methods of physical experiments and theoretical investigations.

Coalition members provide high performance computing (HPC) resources, massive data storage facilities, visualization environments, and software. Connected via high-capacity optical networks, cyberinfrastructure enables large-scale, long-term, multi-disciplinary networking and information technology R&D, and innovative research at the frontiers of science. By applying advanced technology, CASC members extend the state of the art to achieve scientific, technical and information management breakthroughs beyond imagination, positioning the U.S. at the forefront of the 21st century knowledge economy.

The CASC brochure provides a snapshot of the research contributions of CASC members – from simulating new pharmaceuticals to modeling climate change, and from detecting brain aneurisms to developing new energy technologies. More detailed descriptions of each CASC members’ contributions to discovery, innovation, and learning are available at: www.casc.org/members.html