Exascale revolution: Supercomputers unleash a new era in biophysics discovery

In a paper in Biophysical Journal, biophysicist Rafael Bernardi of Auburn University and his colleagues shed light on the capabilities of the next generation of supercomputers in reshaping the landscape of biophysics.

The U.S. National Science Foundation-supported researchers delve into the fusion of computational modeling and experimental biophysics, providing a perspective for a future in which discoveries are made with new precision.

Now biophysicists, with the aid of advanced high-performance computing, can challenge longstanding biological assumptions, illuminate intricate details and create new proteins or design novel molecular circuits. Computational biophysicists can simulate complex biological processes that range from the subatomic to whole-cell models with extraordinary detail.

"The new exascale computers allow computational biophysicists to go beyond what can done experimentally and simulate biological processes with a much higher level of detail," says Bernardi. "For instance, we can now understand how pathogenic bacteria bind to humans during infection at an atom level, generating data for AI models and opening new roads of exploration."

Historically, fields such as physics and chemistry have relied heavily on theoretical models to guide experiments. Today, biology stands at a similar crossroads, with novel software and specialized hardware becoming pivotal in deciphering experimental data and proposing innovative models.

The public exascale supercomputer Frontier, deployed by the Oak Ridge National Laboratory in 2021, coupled with the rapid proliferation of artificial intelligence tools tailored for biophysics, shows the profound strides being made to seamlessly bridge simulation with observation, according to Bernardi.

The momentum gained by computational biophysics signifies a monumental shift, scientists believe. As biophysical research progresses, the seamless integration of experimental and computational efforts is expected to redefine the frontiers of knowledge, says Bernardi, laying the groundwork for discoveries that could reshape our understanding of the biological world.