Understanding how electronic polarization affects biomolecule folding and drug binding
Official title: Exploring Electronic Polarization in Biomolecular Folding and Interactions
Funded at Virginia Polytechnic Inst and St Univ · NIH-11400349 · Data updated 2026-11-12
Scientists are exploring how tiny electric effects inside molecules influence the way they fold and interact with potential drugs, with a focus on diseases like Alzheimer’s and certain cancers.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Virginia Polytechnic Inst and St Univ NIH-funded |
| Lab location | 1 site (Blacksburg, United States) |
| Project start | August 1, 2019 |
| Project end | June 30, 2029 |
| Funding year | 2026 |
| Award (this year) | $360,647 |
| NIH project number | 5R35GM133754-08 |
| Project ID | NIH-11400349 on NIH RePORTER |
Who could benefit from this research
✓Could help
Ideal candidates are patients or individuals affected by Alzheimer’s disease dementia or related neurodegenerative conditions who may benefit from future translational drug design efforts.
✕Less likely to help
Healthy individuals or those outside the focus diseases may not directly benefit from this computational study.
What this research studies
This project uses advanced computer simulations to study how biomolecules change shape and how small drug-like molecules bind to them. It specifically looks at polarizable molecular dynamics to understand the role of electric polarization in amyloidogenic proteins and G-quadruplex structures. The goal is to uncover how these effects could be leveraged to design better therapies for Alzheimer’s disease, cancer, and related conditions. The research combines theory, modeling, and previous findings to map how conformational changes and ligand binding are driven by internal electric fields.
Why it matters
Potential benefit: If successful, the work could guide the design of more effective drugs for Alzheimer’s disease and cancer by improving how we predict and control molecular interactions.
How similar studies have gone: Previous work has shown that accounting for electronic polarization can significantly impact predictions of molecular binding and dynamics.
Where this research is happening
-
Virginia Polytechnic Inst and St Univ
Blacksburg, United States Active
Researchers
- Principal investigator: Lemkul, Justin Alan — Virginia Polytechnic Inst and St Univ
- Study coordinator: Lemkul, Justin Alan
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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.