Table 2.

Performance of different MMPBSA‐based ESMACS protocols in reproducing experimental binding free energies, measured by mean unsigned error (MUE), Pearson's predictivity index (PI), correlation coefficient (r ²), and Spearman's rank coefficient ($r_{\mathrm{s}}$). Bootstrapped errors are provided in brackets where appropriate

Protocol	MUEa	PI	r 2	$r_s$
1traj	17.82	0.90	0.81 (0.07)	0.82 (0.11)
1traj‐ar	22.73	0.90	0.83 (0.07)	0.81 (0.09)
2traj‐fl	16.40	0.91	0.79 (0.07)	0.83 (0.11)
2traj‐ar	21.21	0.90	0.81 (0.06)	0.82 (0.09)

^aIn kcal mol⁻¹ and corrected for mean signed error.