Table 1: Protocol work scales with ligand size.
We tracked the protocol work across move attempts for MolDarting the various HIV integrase ligands. The first column specifies the PDB code corresponding to the ligand under study. The second column tracks the average protocol work (in units of kBT) and the standard deviation for 1,000 NCMC steps. The third and fourth columns follow the same format as the second but give the average protocol work for 10,000 and 50,000 NCMC steps respectively. Here we see that the protocol work roughly scales with ligand size, with the smallest ligand, 4CJV, having the lowest protocol work values.
| PDB | 1,000 | 10,000 | 50,000 |
| 4CJV | 194 ± 244 | 40 ± 32 | 18 ± 8 |
| 4CHZ | 281 ± 255 | 68 ± 64 | 24 ± 19 |
| 4CHY | 701 ± 653 | 36 ± 19 | 50 ± 40 |
| 4CGD | 325 ± 194 | 58 ± 31 | 36 ± 28 |