The Harvard professor and two other scientists who yesterday were awarded this year's Nobel Prize in chemistry led the use of computers in molecular modeling, transforming the development of new drugs and other advances in chemistry.
Beginning in the 1970s, Martin Karplus and fellow Nobel laureates Michael Levitt and Arieh Warshel showed it was possible to replace chemists' traditional stick-and-ball-plastic models and test theories by first simulating them on a computer.
"Today, the computer is just as important a tool for chemists as the test tube," the Royal Swedish Academy of Sciences said in a statement announcing the Nobel Prize winners. "Simulations are so realistic that they predict the outcome of traditional experiments."
In 1983, Karplus and his colleagues released a computer program called CHARMM, the first molecular modeling program that was able to handle protein-sized molecules to determine how a potential drug can interact with a protein to treat disease.
"Our original objective was to learn how these biological molecules functioned," the 83-year-old Austrian native said yesterday at a press conference at Harvard.
Michael McManus, who was a graduate student at MIT at the time, remembers being "fascinated" by the idea.
"Proteins at that time seemed unapproachable because they're too big," said McManus, an organic chemist today and senior vice president at Knome, a human genome interpretation company in Cambridge. "They contain hundreds of thousands of atoms, and Karplus figured out a way to do it."
Today, the molecular modelling tools that Karplus and his colleagues developed have evolved and are used in a wide range of diverse applications, he said. Pharmaceutical companies use computer modelling to calculate the binding energy of millions of possible drugs with molecules they target in the body to determine the best candidates, saving them millions of dollars, said James Skinner, director of the Theoretical Chemistry Institute at the University of Wisconsin-Madison.
Molecular modeling has also been used to design new materials for harnessing solar energy, Skinner said.
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