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. 2019 Jul 10;14(7):e0219473. doi: 10.1371/journal.pone.0219473

Fig 3. Solute-water energy density distributions in the FXa binding site.

Fig 3

Energy density distribution were calculated using (A) 3D-RISM with additively combined oxygen and hydrogen site solute-water energy density distributions, (B) GIST, and (C) 3D-RISM with molecular reconstruction. Isosurfaces are shown for -2 (dark red), -1 (light red), 1 (light blue), and 2 (dark blue) kcal/mol/Å3. The FXa solvent accessible surface is shown in white. Numbers identify density regions that are discussed in the text.