Innovative Multiscale Modeling Techniques for Membrane-Bound Proteins

Innovative Multiscale Modeling Techniques for Membrane-Bound Proteins SUMMARY Our laboratory develops computer models to investigate biomolecular diffusion and interactions with a particular emphasis on membrane-bound proteins and lipid metabolism. The study of diffusion using empirical techniques faces serious obstacles in capturing the intermediate-state details of kinetic processes. Even computational tools encounter inherent tradeoffs in balancing long-timescale simulations with those that reveal precise atomistic details, particularly for lipid droplet (LD) proteins. This R35 MIRA proposal has two complementary research directions. First. we will develop computational tools to model diffusion and molecular interactions and apply them to the SARS-CoV-2 spike protein, otherwise well studied during pandemic-related research and similar to other viruses. My research offers to accelerate drug discovery, coronavirus vaccine development, and treatments for other viruses. Second, we will investigate the protein networks that regulate lipid metabolism on LDs, focusing on how the ABHD5 protein interacts with LD membranes and lipid-regulating proteins. By combining computational approaches and experimental validation, my long-term research trajectory aims to advance understanding of lipid metabolism and inform potential therapeutic strategies for diseases that include diabetes and cancer.