V.T. and Louise Jackson Professor in Chemistry
University of Florida
"Protein Simulations at constant pH. Sometimes a pKa is not a pKa"
I will present a methodology to simulated protein dynamics and ensemble properties under a constant pH constraint, instead of the usual constant protonation paradigm. The method will be used to predict pKas of proteins, but more importantly, I will show that experimental pKas are to be taken with a skeptical view, and that they sometimes report conformational effects rather than simple energetics. This new view can have repercussions in our understanding of buried charged residues in proteins.
Visit the Roitberg Lab
Location Via Zoom, details to follow