August 2022   |   AI, Exascale, Profiles in Computing

Riding RAPIDS

The SciDAC program boosted this Argonne scientist’s career. Now he’s returning the favor, helping lead SciDAC into the AI and exascale eras.

Materials Science
July 2022

Adding up alloys

With the power of Oak Ridge’s Summit supercomputer, researchers will probe the 3D printing’s details to improve and predict metal parts’ properties.

Artificial Intelligence
July 2022

Driving AI

Oak Ridge and General Motors researchers let the Summit supercomputer take the wheel of  autonomous vehicle systems.

Aeronautics, Engineering
June 2022

Landing patterns

With Summit supercomputer power, a NASA team parses approaches to putting people on Mars.

Science Highlights

October 2021

Can proteins bind based on their shapes?

Researchers using the Summit supercomputer find some answers to a basic biological question.

A complex cocktail of chemical reactions mediates protein binding. To test whether proteins’ shapes alone can help them bind to one another, researchers working with Oak Ridge National Laboratory’s Summit supercomputer modeled so-called lock-and-key interactions – in which protein molecules chemically fit precisely enough to bind. The team tested 46 protein pairs known to bind. Next, the team modeled those protein pairs’ assembly on Summit. Out of the 46 pairs tested, six assembled based on their complementary shapes more than 50 percent of the time. The work has implications in drug screening and biomaterials design.

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