The Nobel Prize in chemistry has gone to three scientists who “took the chemical experiment into cyberspace”.
Michael Levitt, a British-US citizen of Stanford University; US-Austrian Martin Karplus of Strasbourg University; and US-Israeli Arieh Warshel of the University of Southern California will share the prize.
The trio devised computer simulations to understand chemical processes.
In doing so, they laid the foundations for new kinds of pharmaceuticals.
“The Nobel Laureates in Chemistry 2013 have made it possible to map the mysterious ways of chemistry by using computers,” said the Royal Swedish Academy of Sciences.
“Today the computer is just as important a tool for chemists as the test tube.
“Detailed knowledge of chemical processes makes it possible to optimise catalysts, drugs and solar cells.”
Warshel told a news conference in Stockholm by telephone that he was “extremely happy” to be woken in the middle of the night in Los Angeles to find out he had won the prize.
“In short, what we developed is a way for computers to take the structure of a protein and then to eventually understand how exactly it does what it does,” he told reporters.
Marinda Li Wu, president of the American Chemical Society, said the award was “very exciting”.
“The winners have laid the groundwork for linking classic experimental science with theoretical science through computer models.
“The resulting insights are helping us develop new medicines; for example, their work is being used to determine how a drug could interact with a protein in the body to treat disease.”
Martyn Poliakoff, vice-president of Britain’s Royal Society, said the award was “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,” he explained.
“This prize highlights the increasing role that theoretical and computational chemistry are playing in this area of science.”
All three men spent varying periods at the Laboratory of Molecular Biology in Cambridge, UK. Michael Levitt started his PhD at the Medical Research Council facility at the end of the 1960s.
Dr Richard Henderson, a current LMB scientist, said the trio’s work was hugely important.
“They came at it from different angles but with a common goal,” he told BBC News.
“They developed computer mathematical models for the forces that hold together mainly proteins, but other biological structures as well. They listed all the forces between atoms, and then they put these into one big computer program and set it running.
“In this way, they could simulate in the computer the behaviour of real proteins as they folded and unfolded, as they bind substrates and ligands.
“They were really the first people to push this field forward, and today it has become a worldwide industry.”