May 2022   |   Biology

Bargain proteins

A Flatiron Institute biologist uses supercomputers and their quantum cousins to streamline the search for  promising drugs.

Energy, Materials Science
May 2022

Taking charge

At Lawrence Livermore National Laboratory, researchers simulate ion transport for ways to predict and improve materials for energy storage.

Exascale Science, Geoscience
April 2022

Exascale rocks

A Berkeley Lab-led project will bring exascale supercomputing to bear on microscopic subsurface fissures, helping foresee issues with subterranean carbon storage.

Climate, Profiles in Computing
March 2022

Pi in the sky

A Pi Day celebration of the pi-dependent algorithm and the computational science pioneer who transformed climate modeling.

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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