Table 1. Structural information, MAD between experiment and prediction, and computational demand (given for 1 core of a 2 Quad-Core Intel Xeons with 2.8 GHz node) for the 10 systems investigated in this study.
| Name | PDB entry | Models used from PDB entry | Number of experimental chemical shifts | MAD/ppm | CPU core hours per model |
|---|---|---|---|---|---|
| DNA duplex including the potent anti-poxvirus agent cidoflovir | 2L8P | 1 | 162 | 0.496 | 1300 |
| d(GCGAAGC) hairpin | 1KR8 | 1–10 | 68 | 0.501–0.540 | 500 |
| Two lac repressor molecules bound to their natural operator O1 | 1L1M DNA | 1 | 358 | 0.670 | 26 150 |
| (3 + 1) G-quadruplex formed by hTERT promoter sequence | 2KZD | 1–10 | 163 | 0.653–0.808 | 2700 |
| all-parallel-stranded G-quadruplex formed by hTERT promoter sequence | 2KZE | 1–10 | 150 | 0.560–0.805 | 2300 |
| d(CGTACG)2 | 1K2K | 1 | 45 | 0.387 | 750 |
| d(TGATCA)2 | 1SY8 | 1–10 | 47 | 0.339–0.378 | 800 |
| borano-phophate modified DNA/RNA hybrid | 2LAR | 1 | 130 | 0.489 | 1520 |
| riboswitch N1 with bound ribostamycin | 2KXM | 1 | 248 | 0.541 | 5580 |
| antennapedia homeodomain–DNA complex | 1ADH DNA | 1 | 258 | 0.421 | 10 350 |
For the protein–DNA complexes 1L1M and 1ADH, MADs are provided for the DNA part,only, whereas the computational demand listed pertains to complete complex.