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January 25, 2001 New computer power for chemists



The Beowolf supercomputer

Professor Gilles Peslherbe in front of the Beowolf supercomputer.


Professor Gilles Peslherbe and graduate student Denise Koch model chemical species on a workstation.

Professor Gilles Peslherbe and graduate student Denise Koch model chemical species on a workstation.

Photos by Andrew Dobrowolskyj.

by Sylvain Comeau

More proof that computers have taken over the world: a large portion of chemistry research has moved out of the lab and into the virtual world of computer simulations.

That shift is the raison d’etre for Concordia’s new Centre for Research in Molecular Modelling, which was jointly funded, to the tune of $240,000, by Concordia, the Canadian Foundation for Innovation, and the Ministry of Education of Quebec. The Centre provides impressive computer power for modelling of chemical reactions at the molecular level, a powerful tool which eliminates countless hours of trial and error.

“We’ve never had access to this kind of computing power before,” said Centre co-founder and Chemistry Professor Gilles Peslherbe, as he prepared for an inaugural symposium that launched the Centre. “We’ve taken a giant leap forward.”

“We now have a truly state-of-the-art facility,” said Professor John Capobianco, who is developing a solid-state laser at the Centre that may be used for surgery. “The computer simulations we can conduct give us a predictive ability in our research. They help point out what directions we should be taking in the lab by giving us a better idea of what to expect when we test certain materials.”

The infrastructure of the Centre is composed of powerful computers, including workstations that can be linked to simulate the number-crunching ability of a supercomputer. But the philosophy of the centre is focused on the increasingly co-operative nature of research.

“The philosophy of the Centre is to bring academics together, and to foster collaborations between researchers in computational chemistry and biochemistry, both within Concordia and with people from other institutions as well,” Peslherbe said.

Ann English, a Chemistry professor and co-founder of the Centre, said that a dynamic research environment will always have greater potential than isolated researchers working on their own.

“The creative sparks really fly in that kind of environment,” she said. “Today we have technology like computers and long-distance education, but it’s still very stimulating and motivating, for both professors and students, to be able to get together with colleagues and discuss their ideas.”

One of the goals of the Centre is to improve graduate student training, given that computers may play as large a part as test tubes in the careers of chemistry grads.

“One of our purposes is to promote excellence in graduate training in computational science,” Peslherbe said. “Graduate students will be exposed to the kinds of computers and research tools that they will encounter in industry, or in national labs like at the National Research Council of Canada.”

That kind of training could prove invaluable at either end of the chemical research spectrum. “There are very diverse activities in the areas of theoretical and computational chemistry,” Peslherbe said.

“On one side are people who do a lot of programming; they develop theories and models, and implement them into computer programs. On the other side is a much larger community of people who use these software packages in applications to simulate various problems in chemistry. Our graduate students will be qualified to work on both sides.”

Another benefit could be new partnerships with industry researchers. “We will be approaching potential industry partners, and I think we’ll be hearing from them as well, once we start publishing our results.”

The Centre for Research on Molecular Modelling held its inaugural symposium on Monday at the DeSève Theatre.