CHEMISTRY NOBEL 2013

The Nobel Prize in Chemistry for the year 2013 is being shared by three scientists for
their contribution to Computational Chemistry.
Martin Karplus, 83, shares the Nobel Prize in Chemistry 2013, with Michael Levitt, 66,
of Stanford University, and Arieh Warshel, 72, of the University of Southern California.
The Royal Swedish Academy of Sciences cited the trio, for creating computer programs
that laid the groundwork for a sea change, in how chemistry is done, using software in
addition to test tubes and bunsen burners, to understand how molecules will behave.
Often, a Nobel Prize will be shared by people who work in the same field. In this
instance, all three men have at times worked with one of the others.
In 1968, when Warshel was a graduate student at the Weizmann Institute of Science in
Rehovot, Israel, he worked with Levitt, a visiting scholar who had just received a college
degree in Chemistry. The pair used a computer called the Golem, to model the behaviour
of molecules using classical physics.
Martin Karplus completed his PhD in 1953, under Nobel Laureate Linus Pauling, who
refers to Karplus as his most brilliant student. Karplus taught at the University of
Illinois and then Columbia University (196067) before moving to Harvard in 1967. It
was at Harvard that Karplus decided to focus on questions that fell between chemistry
and biology. He used quantum mechanics, which describes the behavior of matter at a
very small scale, to model the structure of molecules.
Warshel joined Karpluss laboratory, and the two began working on an approach that
would integrate Karpluss interest in applying quantum mechanics to predict the smallscale behavior of molecules with a more classical approach. He and Warshel modeled
quantum and classical effects in a molecule called retinal, involved in vision.
Warshel later worked with Levitt on understanding the interactions and behavior of
enzymes and proteins involved in basic processes in cells.

When we first began doing the type of work that is honoured today, my chemistry
colleagues thought it was a waste of time. . . . My biology friends at the time said, Well,
even if we could do this, it wouldnt be of interest, Karplus said. I think now it has
become a central part, not only of chemistry, but of structural biology.

What the three men achieved has, led to techniques that now help chemists predict the
outcomes of a wide range of chemical reactions, like those that underlie photosynthesis in
plants and the docking of drugs into molecules within the body. A lot of time, money and
effort is saved by doing the theoretical work first. Once theoretical science predicts what
should occur, scientists can perform experiments or make observations to test how good
the predictions are. If proved very reliable, then further studies can be done without lots
of follow-up tests.
Computational techniques apply widely in the drug industry and by companies trying to
optimize chemical processes for any number of reasons to design more efficient solar
panels, for example, or materials used in cars.
The computational methods the three pioneered in the 1970s, have opened up a fruitful
cooperation between theory and experiment and has made it easier to conduct and study
complicated chemical reactions.