Table 1.
Quality measurement of R-free and correlation coefficient r for 3hJ couplings across hydrogen bonds predicted with various force fields with PME electrostatics
| RH–bond(gb3) | rH–bond(gb3) | RH–bond(ubi) | rH–bond(ubi) | |
|---|---|---|---|---|
| AMBER03 | 0.29 | 0.58 | 0.26 | 0.55 |
| AMBER99sb | 0.16 | 0.85 | 0.19 | 0.80 |
| OPLS/AA | 0.28 | 0.67 | 0.29 | 0.64 |
| CHARMM22 | 0.26 | 0.68 | 0.23 | 0.70 |
| g96_43a1 | 0.30 | 0.45 | 0.29 | 0.36 |
| g96_53a6 | 0.31 | 0.2 | 0.28 | 0.39 |
| 2k39 | 0.19 | 0.81 | ||
| 2igd | 0.20 | 0.85 | ||
| 1igd | 0.30 | 0.81 | ||
| AMBER03_50ns | 0.25 | 0.69 | 0.24 | 0.58 |
| AMBER99sb_50ns | 0.16 | 0.85 | 0.18 | 0.81 |
| OPLSAA_50ns | 0.26 | 0.69 | 0.26 | 0.76 |
The last three rows refer to predictions based on 20 × 50 ns MD simulations rather than a single 1000 ns simulation. A graphical version of this table is shown in Fig. S3 and includes values for cut-off and reaction-field simulations.