Lowest-energy complexes of d-tubocurarine in BK found by Monte Carlo-minimizing the starting conformations with manually placed ligand
| Energy | Amino Group of the Ligand Approaching the Selectivity Filter and Positions Occupied by K+ Ions | |||
|---|---|---|---|---|
| Tertiary | Quaternary | |||
| 1, 3, 4 | 1, 3 | 1, 3, 4 | 1, 3 | |
| van der Waals, kcal/mol | −18.9 | −18.0 | −10.7 | −14.7 |
| Electrostatic, kcal/mol | 4.6 | −11.1 | 0.4 | −4.9 |
| Solvation, kcal/mol | 10.1 | 11.2 | 3.4 | 5.4 |
| Total, kcal/mol | −4.2 | −17.9 | −6.9 | −14.2 |