Table 2.
The binding free energy (in kcal mol-1) between the CXCR4 dimer and the ligand 1.
| Components | Energy (kcal/mol) |
|---|---|
| ΔE vdw a | –46.18 ± 2.86 |
| ΔE ele b | –3.28 ± 1.20 |
| ΔE int c | 0.00 ± 0.00 |
| ΔE gas d | –49.46 ± 3.15 |
| ΔG npsolv e | –4.38 ± 0.20 |
| ΔG psolv f | 7.07 ± 1.11 |
| ΔG solv g | 2.69 ± 1.08 |
| ΔG binding h | –46.77 ± 2.82 |
a
Non-bonded van der walls contribution from MM force field.
b
Non-bonded electrostatic energy as calculated by the MM force field.
c
Internal energy arising from bond, angle, and dihedral terms in the MM force field.
d
Total gas phase energy.
e
Nonpolar contribution to the solvation free energy.
f
Polar contribution to the solvation free energy calculated.
g
Solvation free energy.
h
Binding energy.
ΔE gas = ΔE ele + ΔE vdw + ΔE int , ΔG solv = ΔG npsolv + ΔG psolv , ΔG binding = ΔE gas + ΔG solv