Next-generation computer models for DNA and RNA
Development of a Next-Generation Nucleic Acid Force Field
['FUNDING_R01'] · WASHINGTON UNIVERSITY · NIH-11194388
Creating smarter computer simulations of DNA and RNA to help design better vaccines and medicines.
Quick facts
| Phase | ['FUNDING_R01'] |
|---|---|
| Study type | Nih_funding |
| Sex | All |
| Sponsor | WASHINGTON UNIVERSITY (nih funded) |
| Locations | 1 site (SAINT LOUIS, UNITED STATES) |
| Trial ID | NIH-11194388 on ClinicalTrials.gov |
What this research studies
This project builds new computer models that simulate how DNA and RNA move and bind to other molecules. The team will develop a physics-based AMOEBA+ force field and couple it with a machine learning potential to capture local chemical features more accurately. Parameters will be automated with the Poltype2 package and the models will run on GPU-accelerated Tinker9 software to estimate binding energies. The goal is chemical-level accuracy so simulations can more reliably guide design of vaccines and drugs.
Who could benefit from this research
Good fit: Patients with infectious diseases (like COVID-19), cancers, or neurodegenerative conditions could ultimately benefit from therapies designed using these improved models.
Not a fit: People seeking immediate clinical treatment will not directly benefit because this is a computational, preclinical project rather than a clinical trial.
Why it matters
Potential benefit: If successful, the work could speed up and improve the design of safer, more effective vaccines and therapeutics that target nucleic acids.
How similar studies have performed: Earlier molecular modeling efforts have supported vaccine and drug design, but this project is novel in combining a polarizable force field with machine learning to improve accuracy.
Where this research is happening
SAINT LOUIS, UNITED STATES
- WASHINGTON UNIVERSITY — SAINT LOUIS, UNITED STATES (ACTIVE)
Researchers
- Principal investigator: PONDER, JAY — WASHINGTON UNIVERSITY
- Study coordinator: PONDER, JAY
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 below.