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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 9:

Figure 9:

Both BLUES and grand simulations can rehydrate all three target sites (Site 1: red, Site 2: blue, Site 3: green) in (A) the HSP90 system (PDB: 2XAB). (B) The calculated electron density map (blue) overlaps with the experimental electron density (2Fo – Fc) map (white). The target hydration sites are circled. The calculation is based on a BLUES simulation trajectory where all target sites have occupancies of 100%. Bar graphs show the water occupancy of target sites in a single (C) BLUES simulation, (D) grand simulation.