Federal Grant Award Summary

Southern Methodist University's Office of Research and Innovation received a $447,174 Project Grant award from the National Institute of General Medical Sciences (NIGMS) under the Biomedical Research and Research Training program (CFDA 93.859), effective June 1, 2026, with completion scheduled for February 28, 2031. The award supports computational research focused on protein dynamics and chemical kinetics through advanced molecular simulation and theoretical modeling. The research program will deliver transformer-based conditional diffusion models designed to predict protein dynamics as a scalable, automated alternative to traditional molecular dynamics simulations. These computational tools and methodologies will advance understanding of protein allostery, enzyme catalysis mechanisms, and fundamental chemical transition processes by integrating artificial intelligence and generative approaches with quantum mechanics/molecular mechanics (QM/MM) hybrid calculations.

The project builds upon the principal investigator's established expertise in computational biochemistry, including prior methodological developments and public computational servers developed for the broader research community. The five-year funding period will support the expansion and refinement of generative artificial intelligence approaches to model complex biochemical and photochemical phenomena, contributing to NIGMS's mission of supporting basic research that advances understanding of biological processes and establishes foundations for disease diagnosis, treatment, and prevention advances.