Modeling how biomolecules and drugs interact
Theory and Modeling of Biomolecules and their Interactions
New computer methods to predict how proteins, DNA, and drugs interact, aimed at helping people with cancer.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of Michigan at Ann Arbor NIH-funded |
| Lab location | 1 site (Ann Arbor, United States) |
| Project ID | NIH-11333343 on NIH RePORTER |
What this research studies
Researchers are building and improving computer simulations that model how molecules in the body interact and how potential drugs bind to their targets. They use approaches from statistical mechanics, free-energy simulations, and constant-pH molecular dynamics to better capture binding and protonation changes. They also develop and maintain the CHARMM simulation software so other scientists can use these methods and test them in collaborations. This work is primarily computational and theoretical and does not directly enroll patients, but it supports drug-discovery efforts relevant to cancer proteins such as CREBBP.
Who could benefit from this research
Good fit: Patients with cancers linked to specific molecular targets (for example involving CREBBP or similar proteins) are the most likely to benefit from treatments developed using these tools.
Not a fit: Patients seeking immediate clinical care or those with diseases unrelated to molecularly targeted therapies are unlikely to gain direct benefit from this computational grant.
Why it matters
Potential benefit: If successful, this work could make drug discovery faster and more precise, helping bring more effective targeted cancer treatments to patients.
How similar studies have performed: Related computational drug-design methods have supported successful drug discovery efforts before, and these efforts build on that existing progress while adding new capabilities.
Where this research is happening
Ann Arbor, United States
- University of Michigan at Ann Arbor — Ann Arbor, United States (Active)
Researchers
- Principal investigator: Brooks, Charles L — University of Michigan at Ann Arbor
- Study coordinator: Brooks, Charles L
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.