This also requires enormous computer power to crunch the data.
"The computer models that have been developed by the Nobel laureates in chemistry 2013 are powerful tools," the academy observed.
"Exactly how far they can advance our knowledge is for the future to decide."
Computer models had also radically changed the ways chemists do their work, the academy observed.
"Today the computer is just as important a tool for chemists as the test tube," it said.
Karplus, 83, works at the University of Strasbourg in eastern France and Harvard University; Levitt at Stanford University; and Warshel, 72, at the University of Southern California.
The Academy of Sciences said Levitt has described his dream of simulating a living organism on a molecular level as a "tantalising thought."
The trio will share the prize sum of eight million Swedish kronor ($1.25 million, 925,000 euros), reduced because of the economic crisis last year from the 10 million kronor awarded since 2001.
In line with tradition, the laureates will receive their prize at a formal ceremony in Stockholm on December 10, the anniversary of prize founder Alfred Nobel's death in 1896.