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(A) MM-PBSA binding free energies for monomeric IL-8 with different tetrameric GAGs in calculated binding pose. Black diamonds and red circles correspond to MD simulations carried out with harmonically constrained IL-8 backbone and free IL-8, respectively. (B) MM-GBSA binding free energies for monomeric IL-8 per residue obtained from 28 MD simulations with different tetrasaccharides of HA and CS derivatives.
