Table 4.
Molecular dipole moments (Debye) in gas, in bulk water and protein-ligand complex from quantum mechanics ab initio calculations (QM) at MP2/6-311++G(2d,2p) and molecular dynamics simulations using the polarizable force field.
| Total | DX | DY | DZ | ||
|---|---|---|---|---|---|
| A | Gas phase(QM) | 6.00 | −6.00 | 0.00 | 0.00 |
| Gas phase | 6.21 | −6.21 | 0.00 | 0.00 | |
| Water | 6.67 | −6.67 | 0.00 | 0.00 | |
| Protein | 6.88 | −6.88 | 0.00 | 0.00 | |
| B | Gas phase(QM) | 3.75 | −3.75 | 0.00 | 0.00 |
| Gas phase | 3.73 | −3.73 | 0.00 | 0.00 | |
| Water | 3.83 | −3.83 | 0.00 | 0.00 | |
| Protein | 3.98 | −3.98 | 0.03 | 0.00 | |
| C | Gas phase(QM) | 6.24 | −6.23 | 0.00 | 0.00 |
| Gas phase | 6.61 | −6.60 | 0.39 | 0.00 | |
| Water | 7.11 | −7.10 | 0.34 | 0.00 | |
| Protein | 7.17 | −7.16 | 0.43 | 0.00 | |
| D | Gas phase(QM) | 4.21 | 4.21 | 0.00 | 0.00 |
| Gas phase | 4.37 | 4.37 | 0.00 | 0.00 | |
| Water | 4.79 | 4.79 | 0.00 | 0.00 | |
| Protein | 5.08 | 5.08 | 0.00 | 0.00 | |
| E | Gas phase(QM) | 8.93 | 8.66 | 0.00 | 2.19 |
| Gas phase | 9.50 | 9.15 | 0.00 | 2.57 | |
| Water | 10.28 | 9.93 | 0.02 | 2.66 | |
| protein | 10.80 | 10.49 | −0.15 | 2.59 | |