Figure 7.

Surface coloring of the representative structure from MD trajectory clustering based on the electrostatic potentials at pH 5.0 for (a) extended conformation, (e) compact₁, (i) compact₂, and (m) compact₃; at pH 8.5 for (c) extended conformation, (g) compact₁, (k) compact₂, and (o) compact₃ (color-scale: red, white, and blue indicates negative, close to neutral, and positive potentials. Figures were created using PyMOL²⁵). HSA is located in the bottom and NEP in the top. Interaction energy at pH 5.0 for (b) extended conformation, (f) compact₁, and (j) compact₂; at pH 8.5 for (d) extended conformation, (h) compact₁ and (p) compact₃. RMSD plot for (l) compact₂, and (n) compact₃ at pH 5.0 (in black) and 8.5 (in blue).