Exascale supercomputer ushers in a new era in biophysics discovery

The fusion of high-performance computing and biophysical research is paving the way for important discoveries in biology, with next-generation supercomputers and AI tools playing a key role.

The dynamic interplay where high-performance computing meets biophysical exploration continues to advance the frontiers of knowledge and catalyze a new era of unprecedented discoveries in biology.

A recently published article sheds new insights on the transformative capabilities of the next generation of supercomputers to reshape the landscape of biophysics. Biophysical Journal, It was authored by Dr. Rafael Bernardi, Assistant Professor of Biophysics in the Department of Physics at Auburn University, and Dr. Marcelo Mello, a postdoctoral researcher in Dr. Bernardi’s group.

linking calculation and experiment

Auburn researchers are exploring the seamless fusion of computational modeling and experimental biophysics, providing a perspective for a future in which discoveries are made with unparalleled precision. Rather than being mere observers, today’s biophysicists, with the help of high-performance computing (HPC), are now able to challenge long-standing biological assumptions, illuminate detail complexes, and even create or synthesize new proteins. Pioneers capable of designing molecular circuits.

Illustration of a protein placed on a computer chip. Powerful new computers are helping scientists design and understand proteins like never before. Credits: Raphael C. Bernardi

One of the most important aspects discussed in their perspective paper is the new ability of computational biophysicists to simulate in extraordinary detail complex biological processes ranging from subatomic processes to whole-cell models. As Dr. Bernardi explains: “New exascale computers allow computational biophysicists to go beyond what can be achieved experimentally and simulate biological processes with a much higher level of detail. For example, we can now understand how pathogenic bacteria attach to humans during infection at the atomic level, generating data for AI models and opening up new avenues of exploration.

Important role of advanced technology

Historically, disciplines such as physics and chemistry have relied heavily on theoretical models to guide experiments. Today, biology is at a similar crossroads, with new specialized software and hardware playing a key role in understanding experimental data and proposing innovative models. The first public exascale supercomputer, Frontier, to be deployed by Oak Ridge National Laboratory in late 2021, along with the rapid proliferation of artificial intelligence tools suitable for biophysics, is under intense scrutiny to seamlessly link simulations to real observations. Shows progress.

The momentum of computational biophysics marks a transformative change in the scientific landscape. As biophysical research progresses, the seamless integration of experimental and computational efforts should redefine the boundaries of knowledge, laying the groundwork for unprecedented discoveries that may reshape our understanding of the biological world.

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