Table 4.
Rb | TS1c | IN1 | TS2 | IN2 | TS3 | P | |
---|---|---|---|---|---|---|---|
pro-RP thio-analog | 2.1 | 21.1 | 8.5 | 13.0 | 8.3 | 7.4 | -14.5 |
pro-SP thio-analog | 2.1 | 21.9 | 7.8 | 12.3 | 11.3 | 9.0 | -14.6 |
pro-RP/pro-SP thio-analog | 2.1 | 20.8 | 10.3 | 13.2 | 6.6 | 7.5 | -15.0 |
The Gibbs energies are composed of QM/MM energy calculated at MPW1K/6-31+G(d,p):AMBER level, the Gibbs energy correction obtained from the reference reaction at MPW1K/6-31+G(d,p) level (see the Supporting Information, Tables S5a, S5b, S5c) and the correction to protonation state of adenine A38.
The energies of reactants containing protonated adenine are corrected by the Gibbs energy required to protonate A38, considering recent estimated adenine A38 pKa of 5.534 (2.1 kcal/mol at 300K).
The highest Gibbs energy barrier is shown in bold.