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. 2012 Aug 4;287(41):34009–34018. doi: 10.1074/jbc.M112.388348

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

a See Ref. 7.

b See Ref. 34.

c Relative to FTIR-2.