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 Faculty and Research Activities
At this time, the West Center Faculty consists of the following faculty members from the Department of Chemistry & Biochemistry and the Department of Pharmaceutical Sciences 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.
- Dr. Preston Moore - West Center Director
- Dr. Randy Zauhar
- Dr. Zhijun Li
- Dr. Michael Bruist
- Dr. Ra'ed S. A. Khashan
Other faculty in the Departments 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.
For more information, such as research activities, recent news, and people, see the West Center Website.
West Center Computational Resources
High performance computing clusters featuring cutting-edge CPU and GPU processors and high-speed interconnect provide the primary computational power available to faculty and students in the West Center. Since the inception of the West Center, there have been several major upgrades of the computer facilities resulting in an exponential growth of computing power from about a hundred processors in 1999 to thousands of CPU cores and GPUs currently. These upgrades are realized with the support from the Herman O. West Foundation, the National Science Foundation (MRI grants), industrial partners, as well as the Department of Chemistry & Biochemistry. Currently, the West Center has two high performance computing clusters featuring ~1,500 CPU processors, Nvidia Tesla Fermi GPUs, InfiniBand interconnect, TBs of memory and more than 200TB storage space, as well as 20-30 GPU workstations featuring state-of-the-art GPUs such as the Nvidia GTX 2080Ti.
A variety of sophisticated software packages are available in the West Center including but not limited to: GAUSSIAN, AMBER, VMD, NAMD, LAMMPS, CPMD, CP2K, MOE, NWChem, HOOMD, CHARMM, MODELLER, as well as in-house developed software such as CM3D, Network Model, Shape Signatures, SMART. These software packages allow a wide variety of computational projects ranging from complex biological systems such as DNA-protein binding, transmembrane ion-channel, membrane proteins, to small molecule drug design, computer aided design of functional foldamers, and study of ionic liquids as green solvents.
West Center History
The West Center was established as a result of a serendipitous combination of events. First, Dr. Randy Zauhar joined the Department of Chemistry & Biochemistry as an associate professor in 1998. Randy brought to the Department for the first time, expertise in the area of computational chemistry. Shortly after he joined, he received a grant from Tripos to hire a postdoctoral fellow, Dr. Guillermo Moyna, who was not only an excellent synthetic organic chemist, but who was also very interested in computational chemistry. In order to facilitate their computational chemistry efforts, Guillermo linked together the microprocessors from four old IBM personal computers to construct the Department's first "Beowulf" cluster.
Soon after this Beowulf cluster was up and running, Dr. Edward Birnbaum, Chair of the Department, learned of the interest of the H.O. West Foundation to support research at the University. With the new Beowulf cluster fresh in their mind, and knowing that expansion of the cluster would greatly benefit research capabilities, Randy, Guillermo (at that point Assistant Professor), and Dr. Birnbaum prepared a proposal for establishing a computational chemistry center at USciences. The H.O. West Foundation recognized the potential of the Center, and generously supported its inception, first with $125,000, followed by a $120,000 donation two years later. The University quickly realized the transformational nature of the West Center and our new computational direction. With additional support from the University, as well as hiring of another four computational chemists, Drs. Preston Moore, Zhijun Li, Zhiwei Liu and Voki Pophristic, the Center expanded rapidly. The six faculty members worked closely together to establish new research directions, secure additional extramural funding for infrastructure upgrades and student support, provide computational capabilities for the entire University and integrate computation in both the didactic and research curricula at the University. The Center became a collaborative nucleus for researchers from USciences, other universities and institutes, as well as industrial R&D centers.
By its 20th anniversary (2019), the Center has educated over 100 undergraduate and graduate students, and enabled the development of a number of new computational methodologies that resulted in design of new drugs, therapeutics, and novel materials in response to societal and health needs.
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