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. Author manuscript; available in PMC: 2023 Mar 8.
Published in final edited form as: J Chem Theory Comput. 2022 Feb 11;18(3):1359–1381. doi: 10.1021/acs.jctc.1c00590

Figure 16:

Figure 16:

Calculated electron densities (blue) from simulations compared to the experimental densities (white) of the TAF1(2) system (PDB: 5I1Q). Target sites are labeled. We only show the simulation block when we first observe a good agreement between the calculated and experimental density. Both BLUES replicates can reproduce the experimental electron densities for target sites but only one replicate of grand simulations can achieve this. Panel A and B are results from BLUES 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.