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. Author manuscript; available in PMC: 2020 Oct 14.
Published in final edited form as: J Comput Aided Mol Des. 2020 Feb 12;34(5):561–573. doi: 10.1007/s10822-020-00280-7

Fig 4: Graphical analysis of a network of 11 microstates SM07.

Fig 4:

(a) Network of 11 SM07 microstates considered by calculation ECRISM-13 (ID 0xi4b) [23], their connecting pKa (black 2-headed arrows); the resultant pairwise ΔG°j4 (blue arrows) and microstate ΔG°j4 relative to microstate 4 (green numbers). (b) ΔGj4 as a function of pH for all microstates. ΔG°j4 is ΔGj4 at pH 0. ΔG represents unitless free energies where a unit change in ΔG yields a 10-fold population change. (c) Predicted titration curves given the microstate ΔGs as a function of pH. It should be noted that the pKas shown in Fig 4c match the crossing points in Fig 4b that occur as one lowest energy state is replaced by another as the pH changes.