Martin Karplus, Michael Levitt and Arieh Warshel in the 1970s laid the foundation for the powerful programs used to understand and predict chemical processes, crucial for most advances made in chemistry today, the academy said in a release.
Aided by the methods recognized with this year's Nobel Prize in Chemistry, scientists now let computers unveil chemical processes, the academy said.
"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," the release said.
This year's Nobel laureates in chemistry devised methods that use both classical and quantum physics, the release said, citing simulations of how a drug joins its target protein in the body. The computer, the release said, performs quantum theoretical calculations on atoms in the target protein that interact with the drug while the rest of the large protein is simulated using less demanding classical physics.
Karplus, who earned his doctorate from California Institute of Technology, is professor on assignment at the University of Strasbourg in France and the Theodore William Richards Professor of Chemistry, Emeritus, at Harvard University.
Levitt, who earned his doctorate from University of Cambridge, is the Robert W. and Vivian K. Cahill Professor in Cancer Research at Stanford University School of Medicine.
Warshel, who received his doctorate from Weizmann Institute of Science in Israel, is a distinguished professor at the University of Southern California.