Computer models of biological molecules and enzymes
Multiscale Simulations of Biological Systems and Processes
Using advanced computer simulations of enzymes and other molecules to help researchers design better treatments for infections, drug-resistant germs, and gene-editing therapies.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of Southern California NIH-funded |
| Lab location | 1 site (Los Angeles, UNITED STATES) |
| Project ID | NIH-11178757 on NIH RePORTER |
What this research studies
This project builds and runs detailed computer models that link atomic-level chemistry to larger biological behavior to understand how enzymes and other molecules work. The team uses multiscale simulation methods (like QM/MM and EVB approaches) and fast screening tools to predict how changes in molecules affect their function. They plan to work with experimental labs to compare predictions with lab data and to guide enzyme design and drug development. The work explicitly connects to medical problems such as COVID-19, drug resistance, and improvements to CRISPR-related tools.
Who could benefit from this research
Good fit: People with viral infections like COVID-19, patients with drug-resistant bacterial infections, or individuals who might receive enzyme- or CRISPR-based therapies would be the kinds of patients who could eventually benefit from or take part in related studies.
Not a fit: Patients with conditions unrelated to molecular enzymes or infectious disease (for example, isolated orthopedic injuries or primary psychiatric conditions) are unlikely to see direct benefit from this computational work.
Why it matters
Potential benefit: If successful, these models could speed discovery of new drugs and improved enzyme-based or gene-editing therapies, potentially leading to better treatments for infections and resistant pathogens.
How similar studies have performed: Related multiscale and quantum/classical simulation methods have successfully informed enzyme engineering and drug discovery in research settings, though translating those findings into approved treatments typically takes substantial time.
Where this research is happening
Los Angeles, UNITED STATES
- University of Southern California — Los Angeles, United States (Active)
Researchers
- Principal investigator: Warshel, Arieh — University of Southern California
- Study coordinator: Warshel, Arieh
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.