posted May 25, 2004

Grant Supports Computational Modeling

A grant from Research Corporation has helped provide and will put to use the most powerful computer for scientific research on the Hope College campus.

Dr. William F. Polik, who is the Edward and Elizabeth Hofma Professor of Chemistry at Hope, has received $45,000 in support of his research focusing on developing the computer as a tool for modeling and predicting chemical reactions. The project is a benefit of the college's new science center, which opened last August and was designed with a computational modeling laboratory in mind.

"It's an area that I've been developing in my research group for the last four to five years, and it's still growing," Polik said.

The Research Corporation grant has enabled the college to purchase a multi-machine "cluster computer." In the clusters, many computers - basically high-end personal computers--are linked to a master computer, which divides large calculations among them. The project is starting with a 10-computer cluster that will grow to 16 as the summer continues.

"Individual computers are very powerful these days, and also low cost," Polik said. "So the biggest bang for your buck is to put these seemingly normal computers together."

Polik has started the project this summer with Hope junior Mike Poublon, a computer science major from Hemlock, Mich., who is developing the software that will model the chemical reactions. Poublon described the computers' division of labor as faster in the same way that counting 1,000 of something would go more quickly if 10 people each counted 100 at the same time than if one person did the entire job.

The design, according to Polik, will allow calculations that might have taken an older, conventional computer a month to instead be completed in a day. Having such results more quickly, he said, will in turn enable the team to move its research along more quickly as well.

Polik noted that the blending of chemistry with computer science is essential to making the project work. Such cross-disciplinary connections, he said, are increasingly the norm in scientific research - a reality that both the new laboratory and the new science center itself were designed to reflect.

"Projects are increasingly interdisciplinary and involve a team of researchers," he said. "That's the future of science."

The Research Corporation grant is starting a process that will be continued by a $1.5 million grant awarded to the college by the Howard Hughes Medical Institute (HHMI). Among several initiatives, the HHMI grant will enable the college to install a larger, 32-computer cluster, which will be used in research by several departments, and to complement the equipment with a classroom focused on computer modeling. Also with the HHMI support, Hope is developing a new minor in computational modeling that will integrate biology, chemistry, computer science and physics.

"Hope is a leader in not only using computers for scientific applications but also in developing the field of computational science," Polik said. "We have the new building which gives us the facilities to house these special computers, grants to faculty to do research with them, and grants to the institution for infrastructure and developing curricula to teach computational modeling."