AI-guided molecular simulations to design better medicines
Official title: From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design
Funded at Univ of Maryland, College Park · NIH-11376346 · Data updated 2026-11-12
This project uses AI-enhanced computer simulations to design drugs that account for changing protein shapes, aiming to help people who need more precise targeted medicines like some cancer patients.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Univ of Maryland, College Park NIH-funded |
| Lab location | 1 site (College Park, United States) |
| Project start | September 18, 2021 |
| Project end | August 31, 2026 |
| Funding year | 2025 |
| Award (this year) | $19,454 |
| NIH project number | 3R35GM142719-05S1 |
| Project ID | NIH-11376346 on NIH RePORTER |
Who could benefit from this research
✓Could help
People with conditions driven by tyrosine kinase dysfunction (for example certain types of cancer) would be most likely to benefit or be future candidates for therapies developed from this work.
✕Less likely to help
Patients with conditions unrelated to protein-targeted drugs or those needing immediate clinical treatments are unlikely to receive direct benefits from this computational research in the short term.
What this research studies
Researchers run AI-integrated molecular dynamics simulations to watch how disease-related proteins move and change shape over time. They combine ideas from statistical mechanics, advanced sampling algorithms, and AI methods adapted from neural information processing and natural language processing to capture rare events such as drug unbinding and conformational shifts. The team focuses on designing inhibitors for tyrosine kinases and studying model riboswitches to learn mechanistic rules that can be applied broadly. The goal is to automate and scale these methods so they can speed up discovery of better drug candidates.
Why it matters
Potential benefit: If successful, this work could accelerate discovery of more effective, longer-lasting, and more selective drugs for diseases driven by proteins like tyrosine kinases.
How similar studies have gone: Traditional structure-based computer-aided drug design has led to approved medicines, but combining AI with dynamic molecular simulations for mechanistic ligand design is relatively new and still exploratory.
Where this research is happening
-
Univ of Maryland, College Park
College Park, United States Active
Researchers
- Principal investigator: Tiwary, Pratyush — Univ of Maryland, College Park
- Study coordinator: Tiwary, Pratyush
Related research
Other NIH-funded projects on the same topics.
-
Understanding how fetal immobility changes tendon properties to prevent limb deformities
Researchers are studying why tendons in babies born with limited or no movement develop abnormally, aiming to improve treatments for limb deformities like arthrogryposis and clubfoot.
-
Stepped Care, Peer-Delivered Help for ART Adherence and Substance Use in Primary Care
A peer-delivered, stepped-care program in busy primary care clinics helps people living with HIV stay adherent to ART and address substance use, aiming to fit resources and improve outcomes.
-
Role of tryptophan breakdown and AHR in Leishmania resistance to antimony
This project looks at why a parasite that causes skin ulcers in South America may resist a common drug, by studying how human immune cells react to infection.
-
How home noise affects children's development
A study looking at how everyday sounds at home influence how young children learn language and pay attention.
-
Healthy Brain and Child Development study network
A nationwide effort to map how genes, environment, and experiences shape brain growth in thousands of babies and young kids from birth through age 10.
-
Time-varying brain connections to better understand concussion impacts
A researcher will develop and test new computational methods to map how brain regions talk to each other over time, with a focus on concussion-related changes, to better guide future treatments.
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.