Argonne at 50
Computers make molecules easy to "see"
ARGONNE, Ill. (Feb. 25,1996) -- On this date 30 years ago,
Science magazine reported what was at the time an amazing advance in
computer research -- Argonne National
Laboratory computers had been programmed to draw a representation of the
electron structure and orbits of molecules containing two atoms.
Three decades later, Argonne's computers continue to make dramatic
advances in the interpretation of scientific data. Researchers now can walk
around inside room-sized, 3-D color representations of molecules with thousands
of atoms. One important goal of their work is a better understanding of
diseases such as arthritis, AIDS and Alzheimer's.
"Modern visualization techniques allow us to actually interact with the
molecule," explains computer scientist David Levine. "We can stop a computation
whenever we want and move around inside the image to see what is really
happening. Standing inside a molecule really adds perspective."
Pre-CAVE computer drawings
The research problem described in the 1966 Science article by
Arnold C. Wahl, a former member of Argonne's
Chemistry Division, remains a challenge
to computer scientists today. Wahl explained that large electronic computers
permit increasingly complex calculations.
Scientists "involved in large-scale computational efforts," he wrote,
"are often swamped by our own computer output and are able to competently
analyze only a small fraction of the potentially useful information ...
generated.
"However, the advances and refinements ... in computing will have
limited value," he continued, "if they can be described only in complex
mathematical language or in terms of vast, undigestible (and often misleading)
numerical tables."
To increase the value of computer data, Wahl and Argonne's Applied
Mathematics Division staff in 1966 programmed an Argonne computer to draw
models of molecules of boron, carbon, fluorine, hydrogen, lithium and nitrogen.
Researchers were able to compare "pictures" of these two-atom molecules rather
than numbers in complex tables.
Programming a computer to display data visually and thus communicate
directly with one of the most sensitive human senses greatly increases the
interplay between man and computer, Wahl reported in the 1966 article.
Three decades later, Argonne remains a top computer research facility
in the field known as "scientific visualization."
A current Argonne molecular scientific visualization project
investigates the way some proteins form string-like molecules called amyloid
formations. These formations, which can cause blockages in cells and interfere
with cell metabolism, are linked to Alzheimer's disease, adult onset diabetes
and rheumatoid arthritis.
Researchers are concentrating on two molecules -- one with 250 atoms
and a larger protein with 1,500 atoms -- to see how these string-like amyloid
formations grow.
"We hope to provide a starting point for developing pharmaceuticals for
these diseases," said biophysicist Fred Stevens. "With increased computing
power," Stevens added, "the entire development, or self-assembly, process
involving tens of thousands of atoms may be understood one day."
Argonne researchers see their data as hologram-like images in a
10-foot-square room called a
Cave Automatic
Virtual Environment (CAVE). Inside the CAVE, scientists can change the
field of vision and examine objects from all possible angles.
An IBM Scalable POWERparallel computer works in tandem with a
sophisticated graphics computer to generate realistic 3-D images. The IBM
computer performs thousands, sometimes millions, of calculations for each
simulation step, and communicates the information to the graphics computer 20
times per second to update the CAVE visualization.
This experiment is only one of the scientific visualization projects at
Argonne. Others study questions in astrophysics, disk brake design, weather
modeling, casting processes for auto and aircraft parts, emission systems for
commercial boilers and incinerators, magnet operation in Argonne's new
Advanced Photon Source, and
the visualization of medical data using computer tomography scans of human
organs.
Argonne National Laboratory brings
the world's brightest scientists and engineers together to find exciting and
creative new solutions to pressing national problems in science and technology.
The nation's first national laboratory, Argonne conducts leading-edge basic
and applied scientific research in virtually every scientific discipline. Argonne
researchers work closely with researchers from hundreds of companies, universities,
and federal, state and municipal agencies to help them solve their specific
problems, advance America 's scientific leadership and prepare the nation for
a better future. With employees from more than 60 nations, Argonne is managed
by UChicago
Argonne, LLC for
the U.S.
Department of Energy's Office
of Science.
For more information, please contact Catherine Foster (630/252-5580 or
cfoster@anl.gov) at Argonne.
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