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January 24, 2002 Big strides for computational chemists, biochemists: symposium

 

  

CERMM group

Seen at the daylong symposium held by CERMM, Concordia’s Centre for Research in Molecular Modelling are, left to right, Russell Boyd (Dalhousie University, plenary lecturer), Gilles Peslherbe (Director, CERMM), Heidi Muchall (CERMM), Tony Whitehead (McGill University), Dennis Salahub (Director-General, Steacie Institute, NRC) and Ann English (CERMM).

Andrew Ryzhkov

McGill student Andrew Ryzhkov discusses his research with McGill Professor Tony Whitehead.

Photos by Andrew Dobrowolskyj
by Anna Bratulic

The 15-month-old Centre for Research in Molecular Modeling (CERMM) held its second annual symposium on Jan.19 in the DeSève Cinema. Forty-five scientists and graduate students from the greater Montreal area presented their research in the field of computational chemistry and biochemistry.

Growing academic activity

Chemistry Professor Russell Boyd, from Dalhousie University, gave the plenary lecture. He traced the development of computational chemistry in Canada, which began with the hiring of the country’s first theoretical/computational chemist at the Université de Montréal in 1954. A subsequent lull in the 1970s and 80s gave way to burgeoning academic activity in the 90s, as theoretical and computational chemistry began playing an increasingly important role in chemistry, with the help of huge strides in computer technology.

“Promoting excellence in research and graduate training in computational chemistry is the raison d’être of our annual symposium,” said CERMM Director Gilles Peslherbe. The event provides an opportunity for graduate students, postdoctoral fellows and professors to discuss their research and learn from each other. Students often find it easier to approach professors in such a setting than at larger conferences.

Many of the presentations at the symposium, which were often focused on the properties of materials, were given by graduate students from Concordia, McGill, Université de Montréal and from members of the National Research Council in Ottawa.

Part of the research carried out at CERMM is to develop tools and computer programs that simulate chemical reactions and materials. CERMM recently boosted its computer arsenal by adding more processors, bringing the total to 128. Individual workstations are linked to reproduce the calculating capacity of a super- computer.

Peslherbe expects that once CERMM moves into its new home in the Loyola Science Complex, they will be in a position to upgrade all their equipment in a major way, and to take their computing facility to another level.

Refining predictions

While quickly evolving technology is important in creating software packages with predictive ability, computational chemistry is not at the stage where all its predictions are 100-per-cent reliable. Biological molecules such as proteins, for example, are very large and are composed of thousands of atoms.

“It is a challenge for the computational chemist to treat those large systems, and that’s where a lot of the effort goes. Computational chemistry can make predictions, but we’re working on making those predictions more and more realistic,” Peslherbe said.

“Of course, we will perform very realistic simulations of biological systems and materials within the next few years. As the computer technology advances, we’ll be able to do a better job in terms of understanding chemical reactions and their outcome, but you can’t only rely on these advances. You also have to keep up intellectually, by developing new simulation techniques and new theories in order to understand these processes better.”