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West Center for Computational Chemistry and Drug Design

The "West Center" (or WC3D2, for short) is focused on the application of computational methods to chemical and biological problems, as well as on the development of more powerful computational tools to improve the ability of these methods to produce real world answers.

Visit the West Center’s server and website for up to date information. 

West Center Faculty and Research Activities

At this time, the West Center Faculty consists of the following faculty members from the Department of Chemistry & Biochemistry who are interested in the application of computational methods to chemical and/or biological problems. More detailed information about each faculty member's background and research activities is available through the links below.

Other faculty in the Department and University, as well as faculty from other institutions, typically take advantage of the tools available in the West Center for their research with the assistance of, or by collaboration with one or more of the West Center Faculty. Collaboration with faculty at other universities is ongoing. Faculty interested in the possibility of collaboration in the future, should contact the West Center Director, Dr. Preston Moore.

West Center Computational Resources

Beowulf Clusters provide the primary computational power available to faculty and students in the West Center. Currently, three Beowulf clusters are available, including the original cluster, but now completely rebuilt as a 20-processor cluster in Summer 2004, together with a 32-processor cluster purchased in 2002. Our newest and largest cluster (128-processors) recently came online (August 2005) as a result of a grant from the NSF for our proposal to the MRI program.

All the Beowulf Clusters are now grouped together in a recently renovated machine room located in Alumni Hall. Also located here is the "tonga" server and an Apple X-Serve computer cluster.

A variety of sophisticated software packages are available for use in the West Center, such as Oracle, Gaussian 98 and AMBER, which allow database management of both genetic and chemical databases, as well as greatly improved computer modeling capabilities. The Center also contains a variety of stand-alone computers, including two Silicon Graphics workstations, a combination of both PC and Macintosh computers and a 5 terabyte robotic tape back-up system.

West Center Postdoctorals and Graduate Student Fellowships

The West Center anticipates having available on a regular basis one or more fellowships for the support of Postdoctorals and Graduate Students to carry out research on problems in Computational Chemistry of interest to the West Center Faculty. Postdoctorals, if interested, may also be able to combine their research activities with teaching opportunities, either via the short courses program, or as instructors in regular course offerings, such as our Computer-Aided Drug Design course (CH 448/748).

Applicants with the appropriate background and interest in such an appointment, should review the research activities described on the individual faculty web pages listed above, and then contact Dr. Preston Moore for more information.

West Center History

The West Center was originally established by a gift in 1999 from the West Foundation, which allowed us to construct our first "Beowulf" supercomputer cluster. This cluster consisted of 16 PC's functioning in parallel to provide greatly increased computational power; comparable to a small "supercomputer". A second gift from the Foundation in 2002, together with additional support from the University provided in Summer 2004, provided the resources to greatly expand the computational tools available via the purchase of additional Beowulf Clusters and related hardware and software, as well as to begin to provide fellowship support for postdoctorals, graduate students and undergraduate students.
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