Because of the necessity of breaking the disulfide bonds in the albumin, the conformation of the albumin was obtained from a 3-ns MD equilibrium in the water box after the patching for the disulfide cleavages to the crystal structure from PDB (PDB ID: 1E78). The PDBQT files for the dye molecule and the albumin were both prepared using MGLTools. Furthermore, as a blind prediction, we searched all the space of the albumin; i.e., the sizes in the X, Y, and Z dimensions were set to include all the space. The same calculation step was repeated 100 times to find out the optimal pose. The binding affinities were all obtained by docking simulation from AutoDock Vina.

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