Figure 8.
Correlation between measured30 and simulated stoichiometric pKa-values of aspartates and glutamates in α-synuclein monomers. The Metropolis Monte Carlo simulations were performed at 15 mM salt and the pKa-value was defined as the pH where the degree of ionization is 0.5. Values marked in red indicate that the sites are found in the C-terminal tail. Only a single peptide chain is present in the simulation cell, corresponding to infinite protein dilution, while the ionic strength was set to 15 mM.