Skip to main content
. 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 15:

Figure 15:

BLUES simulations return converged occupancies for all target sites (Site 1: red, Site 2: blue, Site 3: green, Site 4: magenta, Site 5: yellow) in (A) The TAF1(2) system (PDB: 5I1Q). (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 shown in (C). Bar graphs show the water occupancy of target sites in BLUES simulations with ordered water molecules (C-D) removed and (E-F) retained prior to simulations.