Figure 5.

Enthalpy-entropy decomposition of unfavorable water distributions for GIST-based desolvation function in the active site of FXa (gray): (A) pose parameter set; (B) affinity parameter set. More enthalpically unfavorable water regions are shown in purple ($\Delta H_k^{\mathrm{norm}}>-T\Delta S_k^{\mathrm{norm}}$), whereas more entropically unfavorable water regions are shown in yellow ($\Delta H_k^{\mathrm{norm}}<-T\Delta S_k^{\mathrm{norm}}$). Figure prepared by using VMD [57].