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We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ligands at the A 1 and A 2A adenosine receptors, members of a subclass of the GPCR (G protein-coupled receptor) superfamily. Our predicted binding free energies, calculated using ESMACS, show a good correlation with previously reporteddoi:10.1098/rsfs.2019.0128 pmid:33178414 pmcid:PMC7653344 fatcat:aqsnmrxsujcutfmec26k7w53ai