Scatter Plot from Scientific Research

Correlation between calculated and experimental relative binding free energies of 2R ligands. Relative binding free energies of ligands (kcal mol-1) were calculated relative to adrenaline (circle) or isoprenaline (triangle) in the active (blue) and inactive (red) conformations of the receptor. The free energies were calculated from three independent simulations and error bars correspond to the standard deviation. The mean unsigned error (MUE, kcal mol-1) and the coefficient of determination (R2) are shown in the top left corner.

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