* Karplus, Levitt and Warshel pioneers in computer analysis
* Work has accelerated progress in medicine and industry
* Computational chemistry now used at all pharma companies
By Mia Shanley and Sven Nordenstam
STOCKHOLM, Oct 9 Three U.S. scientists won the
Nobel chemistry prize on Wednesday for pioneering work on
computer programs that simulate complex chemical processes and
have revolutionised research in areas from drugs to solar
The Royal Swedish Academy of Sciences, awarding the prize of
8 million crowns ($1.25 million) 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 the 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.
'LIKE A MOVIE'
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 computational
chemistry to screen experimental compounds for potential as
medicines before further testing them 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.
"It has revolutionised chemistry," Kersti Hermansson,
professor in organic chemistry at Uppsala University, said of
the computer modelling. "When you solve equations on the
computer, you obtain information that is at such detail it is
almost impossible to get it from any other method."
"You can really follow like a movie, in time and in space.
This is fantastic detail..."
Karplus, a U.S. and Austrian citizen, carries out research
at the University of Strasbourg and Harvard University. Levitt,
a U.S. and British citizen, is at the Stanford University School
of Medicine. Warshel, a U.S. and Israeli 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
Karplus said his early work using computers was initially
met coldly by many of his scientific colleagues in the '70s.
"My chemistry colleagues thought it was a waste of time," he
told reporters at Harvard in Cambridge, Massachusetts, adding
that the next generation of scientists should be courageous and
"not believe their colleagues necessarily if they say they can't
Karplus's family brought him to the United States in 1938
after the Nazi annexation of Austria. Austrian President Heinz
Fischer said on Wednesday the Nobel Committee's decision to
award the prize to Karplus "is gratifying and at the same time
an occasion to reflect on Austria's responsibility."
A unique insight of the trio's work was to use computer
simulations to combine quantum mechanics, which explains the
making and breaking of chemical bonds, with classical Newtonian
mechanics, which captures the movement of proteins.
Ultimately, the ability to computerise such complex chemical
processes might make it possible to simulate a complete living
organism at the molecular level - something Levitt has described
as one of his dreams.
"I am a computer geek," Levitt told Reuters.
Back in the 1960s there were no personal computers, he said,
so the only way for scientists to get their hands on a computer
was to find ways to use it in their work.
"That's not to say that I became a computational chemist in
order to play with computers, but a large part of any creative
activity is to feel that you're playing."
"I think if everybody did everything with passion, the world
would be a better place," he said.
Chemistry was the third of this year's Nobel prizes. The
prizes for achievements in science, literature and peace were
first awarded in 1901 in accordance with the will of businessman
and dynamite inventor Alfred Nobel.