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 seeks 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 Steve McGregor (630/252-5580 or media@anl.gov) at Argonne.