According to researchers at the Oak Ridge National Laboratory (ORNL), there have been exciting breakthroughs in building plant resilience. They accomplished this breakthrough by combining artificial intelligence (AI) with molecular simulations. Computational systems biologist Dan Jacobson heads up the research team. They are dedicated to advancing fundamental knowledge of the plant-microbe interface, which is key to increasing the productivity and sustainability of crops. They shared their approach and lessons learned in a new paper led by Erica T. Prates. Read it in Computational and Structural Biotechnology Journal DOI 10.1016/j.csbj.2025.06.029
The research took advantage of cutting-edge simulations. Conducting these kinds of simulations on two of the world’s most powerful supercomputers, Frontier and Summit, located at the Oak Ridge Leadership Computing Facility—a user facility of the U.S. Department of Energy (DOE) Office of Science. With this novel approach, they hope to strengthen our nation’s food security. It simultaneously strengthens U.S. competitiveness in the global biotechnology sector.
Research Goals and Methodology
Their research set out to discover the ways that plants communicate with their microbial communities. Knowing the mechanisms behind these adaptations to drought and other stressors is key to breeding better, hardier crops that can withstand climate change. The researchers used AI and machine learning in combination with molecular dynamics. For these reasons, they modeled plant-microbe interactions with an accuracy never seen before.
Jacobson explained why their work matters. He explained, “We’ve created an incredibly powerful approach to start to understand the interface of these receptors in plants, and the whole outside microbial world.” This increased knowledge will help the development of innovative approaches for increasing plant resistance to pathogens and environmental stresses.
The research team, including project co-leads Erica Prates and Omar Demerdash, highlighted the larger significance of their findings. Prates said, “The ability to rapidly forecast these molecular ‘match-ups’ allows scientists to hone in on the most promising pairings—saving time and cost.” This renewed efficiency is vital to speeding up research that meets our urgent needs for producing food and energy sustainably.
Supercomputing Power for Enhanced Predictions
The Frontier and Summit supercomputers were critical in reaching results that conventional computational approaches would not have been able to achieve. They helped redefine what was possible with cutting-edge technology. This incredible computing power enabled researchers to conduct impressive molecular dynamics simulations that consider the often dynamic and conformational nature of proteins.
Demerdash highlighted the importance of this approach: “The technique showed that we could predict the relative strength of large, highly flexible ligands to protein receptors.” In reality, traditional models don’t take full advantage of the flexibility of proteins, which can greatly affect how they interact with other molecules.
Jacobson continued, “This approach embraces the fact that proteins are not static—they’re contorting and jiggling all the time. By accepting this complexity, the team is able to build more precise models that better represent what’s happening in the real-world scenario.
Impacts on Biotechnology and Future Applications
In addition to plant biology, the implications of this research reach farther and are applicable to various domains. The same techniques that were recently developed could be repurposed into health-related drug therapies. Jacobson said that this new tool is bringing an incredible resolution to our research on plant-microbe interactions. Indeed, he was clear about its broader potential for accelerating the repurposing of existing drug therapies to treat multiple health disorders.
This cross-disciplinary potential is a reminder that innovations from one discipline can offer valuable contributions to the other fields. Fast predicting molecular-level interactions will turbo charge advances in ag sciences. It stands to realize major breakthroughs in medicine.