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. Author manuscript; available in PMC: 2021 Jul 14.
Published in final edited form as: J Chem Theory Comput. 2020 Jun 12;16(7):4655–4668. doi: 10.1021/acs.jctc.0c00111

Table 2.

Average contribution of background charges, GBB(x¯), to the calculated total free energy (kcal·mol−1).

protein Aexact GBB BGBBsol
1a2p −467.3 (0.3) −467.3
1pga −29.6 (0.2) −29.5
1ppf −156.8 (0.1) −156.7
2lzt −1092.6 (0.3) −1092.5
2trx −117.8 (0.2) −117.8
3bdc −443.3 (0.3) −443.3
3rn3 −524.1 (0.9) −524.2
4pti −465.1 (0.1) −465.2
A

The average value of the exact GBB(x¯) computed for the most populated protonation states for each titratable residue in the proteins; standard deviations are given in parenthesis

B

GBB(x¯) obtained as a solution to the system of equations 9.