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West Center for Computational Chemistry and Drug Design
The "West Center" (or WC3D2, for
short) currently consists of faculty members in the Department of Chemistry
& Biochemistry who are interested in the application of computational
methods to chemical and biological problems, as well as in the development of
more powerful computational tools to improve the ability of these methods to
produce real world answers. A brief description of the activities of the West
Center are listed below. For more detailed information, please visit our new
West Center website.
In addition to the research activities being carried out, the West Center
may offer from time-to-time a series of short courses in computational
chemistry and related areas, especially as related to drug design. These
courses are designed to (1) introduce industrial scientists and managers new
to this area of chemistry to the power of the methodology and the tools used, and
(2) to improve the skills of scientists that already use this methodology.
Topics include an overview of how the methodology may be used to obtain
needed information about small organic molecules, proteins, membranes,
interactions between drugs and both soluble and membrane-bound proteins, as well
as topics focused on the specific tools used, such as Amber and Gaussian.
If you are interested in such a short course and would like more information,
please contact the Director of the West Center, Dr.
Preston Moore.
The faculty members that currently comprise the West Center
Faculty include:
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.
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 (see figure). 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, has allowed us to
greatly expand the activities of the Center.
One consequence of this expansion is that the West Center now expects to have
one or more Postdoctoral and Graduate Student Fellowships
for research in Computational Chemistry available on a regular basis.
Applicants with the appropriate background and interest in such an appointment,
should visit our new West Center site for
additional information and contact the West Center Director,
Dr. Preston Moore.
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.
In August 2005 our third, and largest Beowulf Cluster (128 processors) became
operational thanks to a combination of funding from the NSF-MRI program
and the University.
All of the Clusters, including an Apple X-Serve Cluster have been brought together
in a newly renovated "machine" room located in Alumni Hall.
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, and a
combination of both PC and Macintosh computers.
If you are interested in more information about the West Center for Computational
Chemistry and Drug Design, please visit our new
West Center site.
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