Table 4. Binding free energy decomposition of residue 227.
System | Energy contribution (kcal/mol) | |||||
---|---|---|---|---|---|---|
Internal | Van der Waals | Electrostatic | Polar solvation | Non-polar solvation | Total | |
Maltose/WT | 0.00 | -0.50 | -7.85 | 5.22 | -0.10 | -3.23 |
Maltose/N226P | 0.00 | 0.07 | -7.16 | 4.33 | -0.08 | -2.84 |
Maltose/H227Y | 0.00 | -0.31 | -0.04 | 0.13 | -0.03 | -0.25 |
Maltose/N226P-H227Y | 0.00 | -0.04 | -0.06 | 0.09 | 0.00 | -0.01 |