Table 2.
Results from predicting the BSSE of 21 independent chemical fragments involved in the binding of indinavir to HIV-2 protease. The fragments are identified by system number and are labeled by interaction types: np: nonpolar, p: polar, pc: positively charged, and nc: negatively charged. The last two rows contain arithmetic and Pythagorean sums for the propagated systematic and random errors. Units are kcal∕mol.
Number | Type | Predicted BSSE | Measured BSSE | Predicted error | Measured error |
---|---|---|---|---|---|
1 | np | 1.49 | 2.05 | 0.30 | −0.56 |
2 | np | 0.83 | 0.90 | 0.30 | −0.07 |
3 | pc | 1.66 | 1.45 | 0.38 | 0.21 |
4 | nc | 10.40 | 8.27 | 1.01 | 2.14 |
5 | nc | 6.97 | 6.90 | 0.93 | 0.07 |
6 | nc | 2.10 | 3.47 | 0.93 | −1.37 |
7 | p | 2.62 | 3.07 | 0.17 | −0.44 |
8 | np | 1.45 | 2.13 | 0.30 | −0.68 |
9 | np | 1.41 | 1.98 | 0.30 | −0.56 |
10 | np | 2.08 | 1.90 | 0.30 | 0.19 |
11 | np | 1.26 | 1.33 | 0.30 | −0.06 |
12 | np | 1.26 | 1.66 | 0.30 | −0.40 |
13 | np | 1.43 | 1.72 | 0.30 | −0.30 |
14 | np | 0.91 | 0.70 | 0.30 | 0.21 |
15 | np | 0.84 | 1.10 | 0.30 | −0.26 |
16 | np | 0.73 | 0.63 | 0.30 | 0.11 |
17 | np | 1.51 | 1.15 | 0.30 | 0.36 |
18 | np | 1.33 | 1.28 | 0.30 | 0.05 |
19 | np | 0.88 | 1.05 | 0.30 | −0.18 |
20 | np | 1.62 | 1.57 | 0.30 | 0.05 |
21 | nc | 3.26 | 2.77 | 0.92 | 0.49 |
Arithmetic sum | 46.06 | 47.08 | … | −1.02 | |
Total error bar | … | … | 2.26 | … |