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(a) and (b) are 0 and 20 ps snapshots of the EDWW-Fab system during the SMD simulation. The ligand EDWW is drawn as a stick model and colored by atom, the surface model colored by charge represents the Fab hydrophobic binding groove and the two thinner bond structures are Fab arginines; (c) The applied force and the interaction energy between ligand EDWW and Fab versus the simulation time.
