How pH-driven movements in proteins affect health
Molecular mechanisms of proton-coupled dynamic processes in biology
Researchers will use advanced computer simulations to see how small pH changes move human proteins like ABCG2 that influence cancer drug response and uric acid handling.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of Maryland Baltimore NIH-funded |
| Lab location | 1 site (Baltimore, United States) |
| Project ID | NIH-11146642 on NIH RePORTER |
What this research studies
If you have cancer or gout, this work looks at tiny pH-driven shifts inside proteins that can change how they work. The team combines high-resolution protein structures from cryo-EM and predicted models from AlphaFold with physics-based molecular dynamics that explicitly model protons and solution pH. By focusing on the ABCG2 protein, which is linked to cancer drug resistance and urate transport, they aim to reveal atomic-level motions that standard methods miss. The project is primarily computational and does not involve direct patient testing or visits.
Who could benefit from this research
Good fit: Patients most likely to benefit in the long term include people with cancers where ABCG2 contributes to chemotherapy resistance and people with high uric acid or gout.
Not a fit: People with conditions unrelated to ABC transporters or pH-dependent protein function are unlikely to see direct benefit from this project.
Why it matters
Potential benefit: Better understanding of pH-driven protein motions could enable design of drugs that overcome ABCG2-related cancer drug resistance or more precisely target urate transport for gout treatment.
How similar studies have performed: Structural and simulation studies have previously guided drug discovery, but explicit proton-coupled molecular dynamics for proteins like ABCG2 is a newer and less-tested approach.
Where this research is happening
Baltimore, United States
- University of Maryland Baltimore — Baltimore, United States (Active)
Researchers
- Principal investigator: Shen, Jana — University of Maryland Baltimore
- Study coordinator: Shen, Jana
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.