College of Science & Engineering
These researchers are using a series of molecular dynamics simulations to better understand the underlying physics of alpha-synuclein (aSyn), a protein highly enriched in presynaptic termini whose aggregation is the pathological hallmark of synucleinopathies, including Parkinson’s disease. They use MSI to develop new computational models to explore aSyn misfolding, building upon their long history of studying aSyn biophysics. They are currently studying the amino acid motifs in aSyn fibril structures that are critical to stabilizing early-stage, toxic oligomers of the protein.
In an effort to parallel the group's experimental protein biosensor projects, they are 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 for receptor biosensor systems.
Finally, the group is studying the interaction dynamics of the extracellular domain of tumor necrosis factor receptor 1 (TNFR1), which binds tumor necrosis factor (TNF), regulating inflammatory response.