College of Science & Engineering
These researchers are using a series of all-atom and coarse grain molecular dynamics (MD) simulations to better understand the underlying physics of biological problems:
- Primary research involves alpha-synuclein (aSyn), a protein highly enriched in presynaptic termini whose aggregation is the pathological hallmark of synucleinopathies, including Parkinson’s disease. The researchers continue to use MSI to develop new computational models to explore aSyn membrane remodeling, building upon the group's long history of studying aSyn membrane biophysics. The researchers have completed and published experimental work on vesicle fusion pore stabilization by aSyn; they are now computationally studying the biophysics of this process using vesicle-only and fused vesicle-bilayer systems. Relatedly, they will explore the stability of aSyn on highly curved membrane mimetic surfaces and how changes in phosphorylation state at tyrosine-39 alter the protein's stability.
- In an effort to parallel experimental protein biosensor projects, the researchers will be running a series of Brownian dynamics simulations to model protein-protein interactions and thereby develop a method to interpret experimental FRET data. This has implications for both the aSyn and tau work as well as their receptor biosensor systems.
- The group will study the interaction dynamics of the extracellular domain of tumor necrosis factor receptor 1 (TNFR1), which binds tumor necrosis factor (TNF), regulating inflammatory response.