Table 1.
Description of simulated systems and associated abbreviations
| System abbreviation | Enzyme structure | Description | Conventional MD/TAMD/total |
|---|---|---|---|
| 1 | PDB: 2BRL | 460/340/800 | |
| 1:POO | PDB: 2BRL | L: POO (NNI-1) | 0/500/500 |
| 2 | PDB: 2WHO | 400/0/400a | |
| 2:PFI | PDB: 2WHO | L:PFI (NNI-2) | 0/500/500 |
| 2:VGI | PDB: 2WHO | L: VGI (NNI-2) | 400/0/400a |
| 3 | PDB: 2HAI | mutations: L47Q, F101Y, K114R | 500/200/700 |
| 3:PFI | PDB: 2HAI | mutations: L47Q, F101Y, K114R L: PFI (NNI-2) | 60/440/500 |
| 4 | PDB: 3CO9 | 510/200/710 | |
| 4:3MS | PDB: 3CO9 | L: 3MS (NNI-3) | 500/200/700 |
| 5 | PDB: 3HHK | 500/400/900 | |
| 5:77Z | PDB: 3HHK | L: 77Z (NNI-3) | 0/500/500 |
All systems contain 531 amino acids and magnesium ions. L = ligand-bound (NNI-site). Totals are underlined.
a
Values obtained from a previous study (28).