The 2013 Nobel Prize in Chemistry has been awarded to Martin Karplus, Michael Levitt and Arieh Warshel for their contributions to the development of powerful computer programs that model complex chemical systems.
"Chemists used to create models of molecules using plastic balls and sticks. Today, the modelling is carried out in computers," the Royal Swedish Academy of Sciences said in a statement. "The computer is just as important a tool for chemists as the test tube. Computer models mirroring real life have become crucial for most advances made in chemistry today."
Here's the gist: Computer simulations of chemical interactions have become standard practice in everything from drug design to models of biochemical process in living organisms. But the transition from physical experiments to accurate theoretical modeling has not been easy. The ability to perform these simulations has required the combination of classical- and quantum-mechanical theories of chemical interaction – the former being used to model interacting atoms, the latter to model the electrons and atomic nuclei of those atoms. To merge the quantum world with the classical one, as any physicist will tell you, is no mean feat. Karplus, Levitt and Warshel have been awarded the Nobel Prize for their contributions to computer models that enable chemists to bridge this gap.
Via the Academy:
The work of Karplus, Levitt and Warshel is ground-breaking in that they managed to make Newton’s classical physics work side-by-side with the fundamentally different quantum physics. Previously, chemists had to choose to use either or. The strength of classical physics was that calculations were simple and could be used to model really large molecules. Its weakness, it offered no way to simulate chemical reactions. For that purpose, chemists instead had to use quantum physics. But such calculations required enormous computing power and could therefore only be carried out for small molecules.
This year’s Nobel Laureates in chemistry took the best from both worlds and devised methods that use both classical and quantum physics. For instance, in simulations of how a drug couples to its target protein in the body, the computer performs quantum theoretical calculations on those atoms in the target protein that interact with the drug. The rest of the large protein is simulated using less demanding classical physics.
Today the computer is just as important a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments.
[Via Nobel Prize]