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.