Table 2.
Average key distances (Å) and partial charges (in atomic units) of key atoms involved during the SN2 mechanism of the nsp16-A and nsp16-G systems obtained from DFTB3/MM umbrella sampling calculations. Standard deviations are shown in parenthesis.
| nsp16-A | nsp16-G | |||||
|---|---|---|---|---|---|---|
| RS | TS | PS | RS | TS | PS | |
| Distances (Å) | ||||||
| d(O1–C1) | 2.76 (0.04) | 2.05 (0.04) | 1.47 (0.03) | 2.84 (0.05) | 2.10 (0.04) | 1.46 (0.03) |
| d(C1–S1) | 1.85 (0.04) | 2.36 (0.04) | 3.18 (0.04) | 1.84 (0.04) | 2.31 (0.04) | 3.27 (0.04) |
| Charges (a.u.) | ||||||
| O1 | −1.08 (0.03) | −0.80 (0.03) | −0.42 (0.02) | −1.10 (0.02) | −0.83 (0.03) | −0.42 (0.02) |
| C1 | −0.26 (0.04) | −0.11 (0.02) | 0.00 (0.02) | −0.25 (0.04) | −0.12 (0.02) | 0.02 (0.02) |
| S1 | 0.35 (0.03) | 0.03 (0.03) | −0.20 (0.03) | 0.36 (0.03) | 0.07 (0.03) | −0.18 (0.02) |