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A select group of undergraduate students and chemistry faculty members in the "Molecular Education and Research Consortium in Undergraduate Conceptual Chemistry (MERCURY) now have access to a  "supercomputer" or high-performance server that allows them to run calculations they never could run before. George Shields, Ph.D., professor of chemistry at Hamilton College, explains, "The faculty in the consortium, along with 30 to 35 undergraduates, are using these servers to run simulations in quantum chemistry and molecular dynamics. These simulations are furthering our understanding of biochemical and geochemical processes, including drug design and pollution control. Many of our quantum chemical calculations, used for the determination of pKa values of large molecules, are only possible because of the architecture of these servers."

To further understanding of computational chemistry MERCURY is hosting a conference July 21-23 at Hamilton College. Speakers and topics include: 

Chris Cramer, "Continuum Solvation Methods," Chemistry Department, University of Minnesota

Heather Carlson, "Drug Design," College of Pharmacy, University of Michigan

Barbara Garrison, "Surface Science," Chemistry Department, Penn State

Michael Gilson, "Molecular Recognition," Center for Advanced Research in Biotechnology, University of Maryland Biotechnology Institute; 

Roberto Gomperts, "Getting the Most out of Gaussian," Principal Scientist Life Sciences, SGI; 

Wilma Olson, "DNA Structure and Function," Department of Chemistry, Rutgers University; and

Harold Scheraga, "Protein Folding," Department of Chemistry, Cornell University.

MERCURY was created by seven institutions with undergraduate research programs in computational chemistry. Funding from the National Science Foundation's Major Research Instrumentation program was used to buy a supercomputer, one 32-processor and one 8-processor SGI® Origin® 300 server that is housed on Hamilton's campus.  The consortium is made up of Colgate University, Connecticut College, Hobart and William Smith, Holy Cross, St. Lawrence, Vassar, and Hamilton College.  These participating colleges have provided matching funds for local graphics workstations and computing hardware with which to connect to the supercomputer to run auxiliary calculations and to visualize the results of those computations.

 "We are delighted to have these high-performance servers to run our applications, said Shields, who authored the NSF grant. "These high-performance servers allow us to run calculations that we never could run before."

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