Figure 14:

Calculated electron densities (blue) from simulations compared to the experimental densities (white) of the TAF1(2) system (PDB: 5I29). Target sites are labeled. We only show the simulation block when we first observe a good agreement between the calculated and experimental density. All simulations can reproduce the experimental electron densities for target sites but MD simulations are more expensive to achieve it. Panel A, B and C are results from BLUES, MD and grand simulations, respectively. The left and right columns are results from two replicates for each simulation technique. The number of force evaluation for each simulation block is 1.4 million in this analysis.