A new era in biophysical discovery ushered in by Exascale supercomputers

The merging of high-performance computing and biophysical research is paving the way for breakthrough breakthroughs in biology, with next-generation supercomputers and artificial intelligence tools playing a vital role.

The dynamic interplay in which high-performance computing converges with biophysical exploration is pushing the frontiers of knowledge and catalyzing a new era of unprecedented discovery in biology.

New light has been shed on the transformative capabilities of the next generation of supercomputers in reshaping the landscape of biophysics in a recently published article featured on the cover of this issue Biophysical Journal. It was written by Dr. Rafael Bernardi, assistant professor of biophysics in the Auburn University Department of Physics, and Dr. Marcelo Melo, a postdoctoral researcher in Dr. Bernardis’ group.

Linking computation and experimentation

Auburn researchers delve into the harmonious blending of computational modeling and experimental biophysics, providing a perspective for a future in which discoveries will be made with unparalleled precision. Rather than being mere observers, today’s biophysicists, with the help of advanced high-performance computing (HPC), are now pioneers who can challenge long-held biological hypotheses, illuminate complex details, and even create new proteins or design new molecular circuits.

The protein design era of exascale computation

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

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

The central role of advanced technology

Historically, disciplines such as physics and chemistry have relied heavily on theoretical models to guide experiments. Today, biology stands at a similar crossroads, with new specialized hardware and software becoming instrumental in deciphering experimental data and proposing innovative models. The first public exascale supercomputer, Frontier, which was deployed by Oak Ridge National Laboratory in late 2021, along with the rapid proliferation of AI tools tailored to biophysics, exemplifies the profound strides being made to seamlessly connect simulation with real observation.

The momentum gained by computational biophysics signifies a transformative shift in the scientific landscape. As biophysical research progresses, the seamless integration of experimental and computational efforts is expected to redefine the frontiers of knowledge, setting the stage for unprecedented discoveries that could reshape our understanding of the biological world.

Reference: Fostering discoveries in the era of exascale computing: How the next generation of supercomputers empowers computational and experimental biophysics alike by Marcelo CR Melo and Rafael C. Bernardi, February 2, 2023, Biophysical Journal.
DOI: 10.1016/j.bpj.2023.01.042

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