Table 1. Systems prepared for the MD simulations.
System ID | μ-OR state | Ligand | POPC | Na+ | Cl− | Water |
---|---|---|---|---|---|---|
A | Active | BU72 | 106 | 51 | 65 | 11033 |
B | Active | TRV130 | 106 | 51 | 65 | 11032 |
C | Active | NTX | 106 | 51 | 65 | 11030 |
D | Active | - | 106 | 51 | 64 | 11039 |
E | Inactive | β-FNA | 104 | 52 | 66 | 11001 |