Adrian Roitberg

Sometimes a pKa is not a pKa. Protein Simulations at Constant pH

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. The results show that when substantial conformational changes happen as a function of pH, then the experimentally reported pKas cannot be considered to be simple protonation changes. This new view can have repercussions in our understanding of buried charged residues in proteins.

Dr. Roitberg is associate professor in chemistry at University of Florida at Gainesville. For more information, please visit