Figure 5 | Scientific Reports

Figure 5

From: Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Figure 5

Relative binding free energies for the two 2GBI tautomers and six protein mutations considered. The error bars represent the root sum square values of standard errors from the Bennett acceptance ratio for the apo and holo states. The shaded region represents ±1.4 kcal/mol from the experimental value, representing a 10-fold change in the equilibrium constant. Alternate tautomers use different symbols. The markers for V178A (orange) and S181A (green) overlap for gbi1 and gbi2. Computed relative binding free energies are in qualitative agreement with experimental data, especially for gbi2.

Back to article page