Table 1.
Initial Equilibration Protocol
| Time | Ensemble | Position Restraints On | Force Constant (kJ mol−1 nm−1) |
|---|---|---|---|
| 100 ps | NVT | protein heavy atoms, ligand heavy atoms, crystal water oxygen | 1,000 |
| 1 ns | NPT | protein heavy atoms, ligand heavy atoms, crystal water oxygen | 1,000 |
| 10 ns | NPT | protein backbone, ligand Cα atom, crystal water oxygen | 1,024 |
| 1 ns | NPT | protein backbone, ligand Cα atom, crystal water oxygen | 512 |
| 1 ns | NPT | protein backbone, ligand Cα atom, crystal water oxygen | 256 |
| 1 ns | NPT | protein backbone, ligand Cα atom, crystal water oxygen | 128 |
| 1 ns | NPT | protein backbone, ligand Cα atom, crystal water oxygen | 64 |