Martin Karplus, from the University of Strasbourg and Harvard University, Michael Levitt of Stanford University and Arieh Warshel from the University of California share the prize, which was awarded by the Royal Swedish Academy of Science on 9 October.
This year’s award honours work that began in the 1970s developing powerful computer programs that are used to understand and predict chemical processes.
According to the Academy, computer models mirroring real life have become crucial for most advances made in chemistry, making it possible to map lightning speed chemical reactions, such as a catalysts in exhaust fumes and photosynthesis in green leaves.
“Today the computer is just as important a tool for chemists as the test tube,” a statement from the Academy reads. “Detailed knowledge of chemical processes makes it possible to optimize catalysts, drugs and solar cells.”
The research managed to make the more simple classical physics - useful for modelling large molecules - work alongside quantum physics, which uses fundamentally different types of calculation to simulate chemical reactions and which require huge computing power.
Previously chemists had to choose between the two when making their calculations, but the Nobel-winning research created “multi-scale” simulations that were able to combine the two to model complex systems.
The scientists will share the 8 million Swedish Krona (£775,000) prize.
Although all three work in the US and have US citizenship, Professor Levitt also has British citizenship, while Professor Karplus and Professor Warshel have Austrian and Israeli citizenship, respectively.
Responding to the news, Martyn Poliakoff, foreign secretary and vice-president of the Royal Society, said the award was an important recognition for a “major advance in theoretical chemistry”.
“Their novel approach combined both classical and quantum physics and now enables us to understand how very large molecules react. This prize highlights the increasing role that theoretical and computational chemistry are playing in this area of science,” he said.
Mr Pendlebury makes the predictions on the basis of their large number of citations and their responsibility for founding a new field of research likely to be recognised by the Academy’s Nobel Committee.