Computational Chemistry in the Spotlight


A day after the Royal Swedish Academy of Sciences celebrated a computation-enabled discovery 50 years in the making for the Nobel Prize in Physics, the prize committee chose to honor pioneers in another vibrant computational field with the Prize in Chemistry. On Wednesday, Martin Karplus, Michael Levitt, and Arieh Warshel received the chemistry prize for their contributions to the field of computational chemistry, developing software that allowed researchers to run simulations that incorporated both classical and quantum physics. The work created a modern environment where "​chemists now spend as much time in front of their computers as they do among test tubes" according to the Nobel Committee's materials.

The CI's Center for Multiscale Theory and Simulation is one place where the work of Karplus, Levitt and Warshel has been expanded to offer new insights in chemistry and biology. CMTS Director Gregory Voth, a CI Senior Fellow and Professor of Chemistry at the University of Chicago, and his team use next-generation simulation techniques that allow scientists to study larger molecules and more complex conformational changes and reactions than ever before. Their research offers new insights into the HIV virus, the cellular actin "skeleton," and lipid membranes by studying molecules at an unprecedented scale with computer simulations, which then offer new hypotheses to test in the laboratory. 

"The ability to simulate accurately chemical processes is now every bit as important as laboratory experiments, at least in the world of chemistry and I would argue molecular biology also," Voth told the website Inside Science. "More than anything, [the prize] recognizes a transformation of the field where computing in general is on par with experiment."

For more on the methods and research developed by the CMTS, you can view a recent video on the center below:


Another local connection to this year's Nobel Prize in Chemistry is CI senior fellow Aaron Dinner, a professor of chemistry at the University of Chicago who uses computational modeling to study proteins and genes involved in the immune system. Early in his career, Dinner trained with new Nobel laureate Martin Karplus, and told The Scientist about their time together.

“Working with Martin was great, and what set him apart was that he was always pushing you to think deeper about the fundamental science,” said Aaron Dinner, a professor of chemistry at the University of Chicago who trained with Karplus. “And it was that real interest in penetrating to the very heart of a problem and understanding it thoroughly that led to a lot of really creative insights throughout his career,” Dinner added.

Image: a cross-section of an HIV virion and the cone-shaped capsid structure within. (by CMTS post-doctoral researcher John Grime; more information here)

Written By: