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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

Figure 5. Overview of relative free energies for individual microstates for individual submissions to the SAMPL6 blind pKa challenge.

Figure 5.

All submissions that provided information about all 11 microstates are included, ordered by the free energy difference between the 4H microstate (16) and the 0H microstate (12). Data from Table 4; definition of microstates from Figure 1. a) Blue: microstate 16, Red: 12; b) Green: microstate 2; Black: 3; Red: 4 (reference state); c) Green: microstate 11; Black: 7; Red: 6; d) Green: microstate 15; Black: 14; Red: 13.