Improving computer tools to model enzymes and drug targets
Design and application ofrobust and efficient QM/MM free energy simulation methods for biomolecular systems
This project builds faster, more accurate computer methods to reveal how bacterial enzymes and drug molecules interact, aiming to help people facing antibiotic-resistant infections.
Quick facts
| Grant type | R01 grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of South Florida NIH-funded |
| Lab location | 1 site (Tampa, United States) |
| Project ID | NIH-11134169 on NIH RePORTER |
What this research studies
Researchers will create and refine computer methods that combine quantum and molecular mechanics to simulate chemical reactions and movements inside biomolecules. They will apply these methods to a bacterial enzyme absent in humans (DXPS) and to how drugs form covalent bonds with serine β-lactamases, enzymes linked to antibiotic resistance. The work is entirely computational and focuses on capturing both electronic changes and large-scale motions to predict reaction energies and binding steps. Better simulations should make it easier for scientists to design new antibiotics and enzyme inhibitors.
Who could benefit from this research
Good fit: This grant does not enroll patients; its findings are intended to benefit people with antibiotic-resistant bacterial infections in the future.
Not a fit: People needing immediate treatment for an active infection will not get direct or immediate benefit because this is preclinical computational research.
Why it matters
Potential benefit: If successful, this work could speed up the design of better antibiotics and inhibitors to combat drug-resistant infections.
How similar studies have performed: Related QM/MM approaches exist and have shown promise for specific reactions, but applying them robustly to routine free-energy simulations and drug-binding steps is still novel and technically challenging.
Where this research is happening
Tampa, United States
- University of South Florida — Tampa, United States (Active)
Researchers
- Principal investigator: Woodcock Iii, Henry Lee — University of South Florida
- Study coordinator: Woodcock Iii, Henry Lee
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.