TABLE 3.
Model 2, O–D stretching frequencies (in cm−1) of the water molecules near W402 in BR
The QM/MM results of model 2 on the basis of the 1C3W structure primarily discussed in this study.
Donor…acceptor | FTIR-2a | 1C3W |
2NTU |
||
---|---|---|---|---|---|
QM/MM (model 2) | Empirical equationb (model 2) | QM/MM (model 2) | Empirical equationb (model 2) | ||
W402…Asp-85 | 2171(lowest) | 2078 (lowest) | 2201 (lowest) | 2120 (lowest) | 2240 (lowest) |
W402…Asp-212 | 2599 | 2690 | 2592 | 2670 | 2572 |
W401…Asp-85 | 2323 | 2400 | 2311 | 2411 | 2359 |
W406…(ND) | 2690 | 2678 | 2727 | 2689 | 2727 |
W406…W401 | 2636 | 2658 | 2620 | 2656 | 2622 |
W406…Asp-212 | 2292 | 2312 | 2303 | 2302 | 2328 |
R2 to FTIRc | 0.94c | 0.99c | 0.96c | 0.98c |