Figure 2. Protonation state space exploration.

(A) GB corrected energy (E_corr) as a function of MC step for the MC/MD sampling on hIns₂ at the main charge state (q = 6+). (B) Prediction of the main charge state of hIns₂. GB_app values (in kJ/mol) were calculated for the lowest energy protonation states of hIns₂ (black line and cycle symbols). Standard deviation from the average is given as error bars. When not visible, the standard deviation is smaller than the symbol size. The red horizontal line indicates the GB of water (660.3 kJ/mol taken from ref. [101]). The experimental main charge state [52] is shown by red solid diamond.