March 27, 2004
Special Computer Speeds Protein Folding Calculations

A parallel computer designed for high energy physics is speeding calculations for protein folding by 3 orders of magnitude.

MONTREAL, CANADA -- Scientists at the U.S. Department of Energy's Brookhaven National Laboratory are proposing to use a supercomputer originally developed to simulate elementary particles in high-energy physics to help determine the structures and functions of proteins, including, for example, the 30,000 or so proteins encoded by the human genome. Structural information will help scientists better understand proteins' role in disease and health, and may lead to new diagnostic and therapeutic agents.

Unlike typical parallel processors, the 10,000 processors in this supercomputer (called Quantum Chromodynamics on a Chip, or QCDOC, for its original application in physics) each contain their own memory and the equivalent of a 24-lane superhighway for communicating with one another in six dimensions. This configuration allows the supercomputer to break the task of deciphering the three-dimensional arrangement of a protein's atoms -- 100,000 in a typical protein -- into smaller chunks of 10 atoms per processor. Working together, the chips effectively cut the computing time needed to solve a protein's structure by a factor of 1000, says James Davenport, a physicist at Brookhaven. This would reduce the time for a simulation from approximately 20 years to 1 week.

"The computer analyzes the forces of attraction and repulsion between atoms, depending on their positions, distances, and angles. It shuffles through all the possible arrangements to arrive at the most stable three-dimensional configuration," Davenport says.

This is a familiar theme to long-time FuturePundit readers: the rate of advance in biological science and technology is accelerating because technological advances are producing tools which allow scientists to find answers literally orders of magnitude faster. While I post more often about instrumentation advances the ability of computers to simulate biological systems may turn out to be more important in the long run. Many experiments that are now done through lab work will in the future instead be done with computer simulations.

Share |      Randall Parker, 2004 March 27 02:01 PM  Biotech Advance Rates

Brock said at March 27, 2004 7:18 PM:

My only concern with 'simulated' experiments is that we won't have lucky accidents. So often I hear about scientists who are in the lab - and something completely unexpected happens, revealing a new property. If you don't know about these properties, you can't program them - and the computer won't find them. I don't want to discourage this work, its extremely important and beneficial, but I wonder sometimes about the tradeoffs we may not know we're making.

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