Table 2.
Calculated values of ΔGprotein(QM/MM-PBSA) and ΔGmodel(QM/MM-PBSA) a.
| EQM/MM b | dGQM/MM c | EPBSA d | GQM/MM-PBSA e | ΔG(QM/MM-PBSA) f | ||
|---|---|---|---|---|---|---|
| protein | water | −3,111,906.7 | 354.9 | −4967.8 | −3,116,519.6 | 295.3 |
| hydroxide anion | −3,111,396.4 | 357.4 | −5185.3 | −3,116,224.3 | ||
| model | water | −3,105,710.4 | 350.1 | −463.6 | −3,105,823.9 | 260.9 |
| hydroxide anion | −3,105,646.3 | 344.3 | −260.9 | −3,105,563.0 |
a all energies are in the unit of kcal/mol and are calculated at the B3LYP/6-31+G*:AMBER level of theory; b EQM/MM is the electronic energy; c dGQM is the thermal correction to Gibbs free energy for the QM system with embed MM background charges; d EPBSA is the solvation energy calculated by the PBSA method; e GQM/MM-PBSA is the Gibbs free energy of each species and is calculated as the sum of EQM/MM, dGQM/MM, and EPBSA; f ΔG(QM/MM-PBSA) is calculated as Ghydroxide anion(QM/MM-PBSA) − Gwater(QM/MM-PBSA).