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December 2, 2002

Emerson Center building a name

By Eric Rangus

High above the west side of campus, on the fifth floor of the Emerson Hall, sits one of Emory more impressive entities. After a somewhat anonymous beginning, the Cherry Emerson Center for Scientific Computation has become a focus for high-end research not only nationally, but internationally as well.

“The Emerson Center is unique,” said director Keiji Morokuma, William H. Emerson Professor of Chemistry. “On one hand it is a service center, on the other hand it is a research center.”

And both hands are skilled. Through departmental and research group subscriptions, more than 100 scientists and students utilize the center for their research, and those subscribers have been among the most prolific researchers on campus.

“When you have expertise and experience and facilities, everyone can recognize that the center is doing nice things,” said Jamal Musaev, the center’s manager. “In a lot of places, people know Emory through the work of the Emerson Center.”

One of the center’s most impressive statistics is the number of international fellows it has hosted. Since 1993, the center has brought in 86 scientists from 28 different countries. Many of them have kept ties to the center through research collaborations with Emory-based scientists.

“Our official language is broken English,” Morokuma joked.

The center was established in 1991 with funds provided by Cherry Logan Emerson and a matching contribution from Emory. Its work didn’t really get going until 1993, when Morokuma and Musaev joined the staff. The objectives of the center are threefold: to provide high-end computer facilities and expertise to assist computational research at Emory; to help provide state-of-the-art computational education; and to encourage collaboration in computational sciences not only on campus but nationally and internationally as well.

Subscribers include the departments of chemistry, physics, and math and computer science. Not only are faculty in those disciplines able to use the facility, but students may use it for classwork as well.

Another departmental subscriber is the Biomolecular Computing Resource (BIMCORE),
part of the School of Medicine. Membership in BIMCORE automatically gives medical students and faculty access to Emerson Center hardware, software and personnel.
The addition of BIMCORE to the Emerson Center’s roster of subscribers was important because it represented the first member entity outside Emory College.

“We have expanded to take into account needs of the entire Emory community,” said Musaev. “If anyone expresses interest, we can provide the service.”

Much of the center’s research has to do with molecular modeling. Such work requires heavy-duty computing, which, of course, is the center’s raison d’etre.

“The computer allows you to analyze the different factors that affect reactions in reality,” Musaev said. “In a chemistry lab, you put things together and get results. You want to know what’s going on or how to control the process. In a computer you can study all these things electronically. On the computer you can design what you want the way you want reactions to go.”

“Modeling also allows you to do the experiment without making the molecule or making the catalyst,” Morokuma said. “Making catalysts takes a lot of time; on the computer you can do it virtually.”

The center’s hardware is quite impressive. Two refrigerator-sized IBM supercomputers form the backbone of its network of nearly 80 processors. that can be linked (for “parallel computing.”). To help cover this equipment, the center received a $300,000 grant from the National Science Foundation and $625,000 from IBM.

The center’s capacity is 10 times what it was just two years ago—and next year, Musaev said, they are looking to upgrade, just to keep pace with technology.

Fancy equipment aside, perhaps the true strength of the center is its staff. “The hardware and software you can buy, but you need experts who really know what to do with it,” Morokuma said.

Indeed. For instance, Morokuma is finishing the second of a three-year term as president of the International Academy of Quantum Molecular Sciences, perhaps his discipline’s most prestigious professional organization.

Earlier this year, Musaev spent a two-month visiting professorship in Japan, where he delivered more than 25 lectures and also helped spread the word about the workings of the Emerson center, which several Japanese universities are trying to emulate.

In all, since 2000, Morokuma, Musaev and Stephan Irle (the third member of the center’s professional staff) have published 51 academic papers for peer-reviewed journals.

Work at the center has been not only a boon for its staff but for its subscribers as well. In all, nearly 180 papers have been published since 2000 incorporating research done at the center.

“We are helping build the international visibility of Emory through the Emerson Center,” Morokuma said. “People recognize the Emerson Center, and they associate it with Emory.”