This year’s winners of the Nobel Prize in chemistry blazed a trail in the use of computers to model and understand complex chemical reactions. Martin Karplus of the University of Strasbourg in France and Harvard University, Michael Levitt of the Stanford University School of Medicine, and Arieh Warshel of the University of Southern California were trying to find ways to get the basic computers of the 1970s to model chemical processes. The problem was that modeling using classical mechanics was simple and could handle large molecules, but it didn’t have any way to simulate chemical reactions. Quantum mechanics could model reactions but was very computationally intensive.
The three laureates found a way to do a bit of both: Model inactive parts of a molecule with classical methods, and reserve the complex quantum mechanics for those parts actively engaged in a reaction. Warshel told reporters after the announcement: “What we developed is a way which requires a computer to look and take a structure of a protein and eventually to understand how it exactly does what it does, like if you have an enzyme that digests food and the structure exists, you want to understand how this is happening. And then you could use it to design drugs or, like in my case, to satisfy your curiosity.”
Science will have full coverage of the chemistry Nobel later today.