Investigating how alkyl radicals behave in chemical reactions with metal catalysts
Official title: Molecular Dynamics Investigation of the Reactivity of Alkyl Radicals in Transition Metal-Catalyzed Transformations
Funded at University of Pennsylvania · NIH-10948150 · Data updated 2026-11-12
This study is looking at how certain tiny particles called alkyl radicals behave during chemical reactions, especially when metals are involved, to help make these reactions work better and produce fewer unwanted results.
Quick facts
| Grant type | Career grant |
|---|---|
| Study type | NIH-funded research |
| Funding institution | University of Pennsylvania NIH-funded |
| Lab location | 1 site (Philadelphia, United States) |
| Project start | August 1, 2024 |
| Project end | July 31, 2026 |
| Funding year | 2024 |
| Award (this year) | $100,008 |
| NIH project number | 1K99GM155549-01 |
| Project ID | NIH-10948150 on NIH RePORTER |
Who could benefit from this research
✓Could help
Ideal candidates for this research are individuals involved in drug development or those interested in the chemical processes that affect medication efficacy.
✕Less likely to help
Patients not involved in drug development or those not interested in the underlying chemistry of medications may not benefit from this research.
What this research studies
This research focuses on understanding the behavior of alkyl radicals during chemical reactions, particularly those involving transition metals. By using advanced computational methods like density functional theory (DFT) and molecular dynamics simulations, the project aims to uncover the mechanisms behind these reactions and improve their efficiency. The goal is to address discrepancies between theoretical predictions and experimental outcomes, particularly in reactions that produce unwanted byproducts. This could lead to better-designed chemical reactions that are more selective and efficient.
Why it matters
Potential benefit: If successful, this research could lead to more efficient and selective chemical reactions, benefiting drug design and other applications in organic chemistry.
How similar studies have gone: Other research in the field of molecular dynamics and transition metal catalysis has shown promising results, indicating that this approach could lead to significant advancements.
Where this research is happening
-
University of Pennsylvania
Philadelphia, United States Active
Researchers
- Principal investigator: Rotella, Madeline — University of Pennsylvania
- Study coordinator: Rotella, Madeline
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.