Predicting rare events in biomolecular systems with machine learning and short simulations
Official title: DMS/NIGMS 2: Predicting rare events in biomolecular systems with machine learning and short molecular dynamics trajectories
Funded at New York University · NIH-11536623 · Data updated 2026-11-12
A medical/biological modeling project uses machine learning and short simulations to better predict rare molecular events that drive protein behaviors.
Quick facts
| Grant type | R01 grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | New York University NIH-funded |
| Lab location | 1 site (New York, United States) |
| Project start | August 10, 2026 |
| Project end | May 31, 2030 |
| Funding year | 2026 |
| Award (this year) | $185,462 |
| NIH project number | 1R01GM169399-01 |
| Project ID | NIH-11536623 on NIH RePORTER |
Who could benefit from this research
✓Could help
Not applicable to a specific patient group; the work is basic science in biomolecular systems.
✕Less likely to help
No direct patient benefit in this stage; results are foundational.
What this research studies
If this grant succeeds, researchers will create new ways to predict rare molecular events without running impossibly long simulations. They will combine short trajectory data with machine learning to estimate key rates and barriers that govern how molecules dissociate or bind. This could speed up understanding of how biomolecules behave in the body and improve drug design. The work from NYU aims to make high-accuracy predictions with less computational cost, bringing advanced insights to molecular biology.
Why it matters
Potential benefit: Could lead to faster, cheaper insights into how proteins interact, potentially informing drug development and personalized medicine.
How similar studies have gone: Past methods using short trajectories and ML have shown promise in other systems, but this project advances the approach further.
Where this research is happening
-
New York University
New York, United States Active
Researchers
- Principal investigator: Weare, Jonathan — New York University
- Study coordinator: Weare, Jonathan
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About this research
- This is an active NIH-funded research project — typically early-stage science, not a clinical trial accepting patient enrollment.
- Some NIH-funded labs run parallel clinical studies or seek volunteers for related work. To check, contact the principal investigator or institution listed above.
- For full project details, budget, and progress reports, visit the official NIH RePORTER page.