Martin Karplus, an Austrian-American, Michael Levitt, a British-American, and Arieh Warshel of the US and Israel were awarded for the development of computer programs that are able to predict the outcome of very complex chemical reactions.
"Molecules are lazy creatures. Most of the time they don't do anything," said Gunnar Karlstrom from the Royal Academy. "They just swing around and don't do anything, and then suddenly, when they react, everything goes quick, like that."
The Royal Swedish Academy of Sciences said the invention made computers just as important in chemistry labs as test tubes.
The scientists combined the principles of traditional Newtonian physics with quantum physics for their simulations. The result is a program that is both simple and highly accurate.
Predictions made by the program are especially important as they eliminate the need for some lab testing that is currently conducted in animals.
Karplus, a researcher at Harvard University, Levitt, from the Stanford University Medical School, and Warshel, who is based at the University of Southern California, will split the $1.2 million prize three ways.