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. 2023 May 9;16:2861–2882. doi: 10.2147/IDR.S406243

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© 2023 Mao et al.

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Results of binding free energy breakdown to each amino acid residue. (A) MM-PBSA binding free energy decomposition for the interaction of each protein residue with the ligand. (B) Histogram showing the contribution of the six residues contributing most to the binding free energy of the complex of LuxS-BAI.