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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.
West Center Short Courses
In addition to the research activities being carried out, the faculty members
in the West Center also offer a series of short courses in
computational chemistry and related areas. 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.
Courses offered include an overview of how the methodology may be used to obtain
needed information about small organic molecules, proteins, membranes,
interactions between drugs and proteins, membrane bound proteins, etc. Also
offered are a variety of courses focused on the specific tools used, such as
Amber and Gaussian.
Courses are normally offered in our well-equipped computer classroom adjacent to
the West Center, but courses may also be offered at a remote site if there is
sufficient interest and facilities are available.
If you are interested in such a short course and would like more information,
including the list of courses, schedules, pricing, or a registration form,
please visit the Short Courses link, or
contact the West Center Director, Dr. Preston
Moore.
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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