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Fig. 4 | BMC Chemistry

Fig. 4

From: Leveraging structural and 2D-QSAR to investigate the role of functional group substitutions, conserved surface residues and desolvation in triggering the small molecule-induced dimerization of hPD-L1

Fig. 4

The estimated total AMBER/MM-GBSA (kcal/mol) binding energies of the protein ligand complexes. The binding energies were estimated according to two different scenarios; a the small molecule ligand is binding to a receptor composed of the PD-L1 dimer and b the second chain of the dimer (chainB) is treated as a ligand whereas chainA complex with the small molecule was treated as the receptor

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BMC Chemistry

ISSN: 2661-801X

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