STOCKHOLM: Three US scientists won the Nobel chemistry prize yesterday for pioneering work on computer programmes that simulate complex chemical processes and have revolutionised research in areas from drugs to solar energy.
The Royal Swedish Academy of Sciences, awarding the prize of 8m crowns ($1.25m) to Martin Karplus, Michael Levitt and Arieh Warshel, said their work had effectively taken chemistry into cyberspace. Long gone were the days of modelling reactions using plastic balls and sticks.
“Today the computer is just as important a tool for chemists as the test tube,” the academy said in a statement. “Computer models mirroring real life have become crucial for most advances made in chemistry today.”
Chemical reactions occur at lightning speed as electrons jump between atomic nuclei, making it virtually impossible to map every separate step in chemical processes involving large molecules like proteins. Powerful computer models, first developed by the three scientists in 1970s, offer a new window onto such reactions and have become a mainstay for researchers in thousands of academic and industrial laboratories around the world.
In drug design, for example, scientists can now use computers to calculate how an experimental medicine will react with a particular target protein in the body by working out the interplay of atoms.
“The field of computational modelling has revolutionised how we design new medicines by allowing us to accurately predict the behaviour of proteins,” said Dominic Tildesley, president-elect of Britain’s Royal Society of Chemistry.
Today, all pharmaceutical companies use such computational chemistry to screen experimental compounds for potential as medicines before taking into further tests on animals or people. The ability to model chemical reactions has also grown as computers have become more powerful, while progress in biotechnology has produced ever more complex large molecules for use in treating diseases like cancer and rheumatoid arthritis.
Karplus, a US and Austrian citizen, carries out research at the University of Strasbourg and Harvard University. Levitt, a US and British citizen, is at the Stanford University School of Medicine. Warshel, a US and Israel citizen, is a professor at the University of Southern California, Los Angeles.
The approach has applications in industrial processes, such as materials science, the design of solar cells or catalysts used in cars. For the former, programs can be used to mimic the process of photosynthesis by which green leaves absorb sunlight and produce oxygen.
It was not an easy scientific journey, however. Warshel said he had been convinced of the case for using computers to simulate chemical reactions since 1975 but did not know if he would live to see it adopted.
“I always knew it was the right direction, but I had infinite difficulties and setbacks in the research. None of my papers were ever published without being rejected first,” he said.