Computational tools to study how biological molecules interact
Official title: Development of Computational Tools and Their Applications to Various Biological Systems
Funded at Lehigh University · NIH-11392423 · Data updated 2026-11-12
A project to create and improve software that helps scientists model and predict how biological molecules bind and work together in living systems, with a focus on tools used by many researchers.
Quick facts
| Grant type | NIH-funded research |
|---|---|
| Study type | NIH-funded research |
| Funding institution | Lehigh University NIH-funded |
| Lab location | 1 site (Bethlehem, United States) |
| Project start | September 1, 2024 |
| Project end | August 31, 2029 |
| Funding year | 2026 |
| Award (this year) | $393,066 |
| NIH project number | 5R35GM153458-03 |
| Project ID | NIH-11392423 on NIH RePORTER |
Who could benefit from this research
✓Could help
Not applicable to direct patient participation.
✕Less likely to help
No direct patient involvement in this grant; it is tool development for the research community.
What this research studies
This project will build and expand computer tools that model biomolecules, including enhancements to the CHARMM-GUI interface for constructing complex simulations and improvements to G-LoSA for analyzing protein-ligand and protein-protein interactions. It will also extend glycan modeling tools for predicting how sugar chains interact with proteins and enzymes. The work is designed to support researchers in understanding cellular processes at a molecular level using advanced simulations and data analyses. By making these tools more capable and user-friendly, scientists can explore how biological systems function and respond to different conditions. The grant emphasizes developing features, APIs, and docking/prediction methods to aid researchers in computational biology and structural pharmacology.
Why it matters
Potential benefit: If successful, patients could benefit indirectly through accelerated discovery of how drugs interact with targets and by enabling researchers to design better therapies.
How similar studies have gone: Previous versions of these tools have supported meaningful insights in molecular modeling and drug design, with ongoing improvements continuing to enhance predictive accuracy.
Where this research is happening
-
Lehigh University
Bethlehem, United States Active
Researchers
- Principal investigator: Im, Wonpil — Lehigh University
- Study coordinator: Im, Wonpil
Related research
Other NIH-funded projects on the same topics.
-
Integrating data-driven models to understand tissue function and degeneration
Aims to build a digital twin of human tissues to better understand how tissue heterogeneity and cell signaling affect growth, remodeling, and the risk of aneurysm-related tissue degeneration.
-
Selective vulnerability of dopamine neurons in fruit flies
Researchers are studying why certain dopamine-producing brain cells in fruit flies are more likely to fail in neurodegenerative conditions, with the goal of informing protective strategies for people.
-
Nuclear Envelope Dynamics in Meiotic Quality Control
A researcher at Lehigh University is exploring how eggs and sperm maintain quality during meiosis in a worm model to prevent chromosome errors that can cause birth defects.
-
Pennsylvania asthma-COPD syndromic surveillance for cleaner air and healthier kids
A Pennsylvanian health project is building a real-time warning system to help doctors and families spot spikes in asthma and COPD risks related to air pollution and smoke.
-
Impact of Displacement on Aging Immigrant Mental Health and Interventions
A project with Lehigh University will explore how past displacement affects the mental health of older Bhutanese American immigrants and develop ideas for supportive interventions.
-
Circuit function of fast-spiking interneurons in the olfactory bulb
A study to understand how fast-spiking nerve cells in the brain’s smell center communicate to shape how smells are processed.
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.