Figure 4.

KB-98 functional group grid resolution convergence. (A, B) Low-resolution free energy convergence of KB-98 in the bound and unbound state as a function of the rotamer step size used when searching the functional group degrees of freedom. Error bars indicate the standard deviation computed from the two offset calculations performed at each grid resolution. All calculations use a starting geometry collected from the lowest energy configuration found during the bound state scaffold search. The offset calculations begin from this configuration with each degree of freedom offset by half the step size so as to escape from the initial, low energy well. (C, D) Final rate of free energy change for each examined inhibitor in the bound and unbound state.