ArticleThe journal of physical chemistry. B2026
Toward Reconciling the Standard Binding Free Energy of Lenacapavir to HIV-1 Capsid with Experiment: Thermodynamic Effects of Solvent Buffer and Ligand Reorganization.
Article in The journal of physical chemistry. B, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We report a large thermodynamic effect of solvent buffer on the standard binding free energy for a large hydrophobic ligand and show that a realistic comparison with the experimental binding affinity requires correctly accounting for the solvent reference state and ligand reorganization. We focus on lenacapavir (LEN; MW ≈ 1 kDa), an HIV-1 capsid inhibitor with very low aqueous solubility. Using several absolute binding free energy (ABFE) protocols including double-decoupling method (DDM), potential-of-mean-force (PMF) approaches, and the Alchemical Transfer Method (ATM), we obtained standard binding free energy values in neat water of Δ
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