Federal Project Grant Award Summary

Michigan State University received a $593,975 Project Grant from the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859), awarded June 1, 2026, with a completion date of March 31, 2031. The Dickson Lab will develop advanced computational biophysics approaches focused on two primary research areas: (1) utilizing path sampling methods and weighted ensemble algorithms to characterize ligand binding and unbinding events on biologically relevant timescales, with the ability to calculate crucial drug design parameters such as ligand residence times; and (2) integrating machine learning methods with physics-based molecular simulations through flexible topology algorithms to generate chemical structures, predict chemical properties, and conduct virtual screening and de novo drug discovery within binding pockets.

The research will deliver computational tools and methodologies applicable to both fundamental understanding of protein-ligand interactions and practical drug discovery applications, including specific applications in receptor de-orphanization and prediction of human ether-a-go-go related gene (hERG)-associated cardiotoxicity. These products represent advances in computational drug design technology that bridge data-driven and physics-driven approaches, enabling the characterization of biomolecular processes that typically occur on timescales far exceeding conventional molecular dynamics simulation capabilities.