Calculated and experimental mutational energies (kcal/mol) of the receptor mutants.

a

Distance dependent dielectric constant minimization (DDDCM). The standard deviations of the mutational energies were computed using 15 frames.

b

Explicit water minimization (EWM). The standard deviations of the mutational energies were computed using 15 frames.

c

Experimental mutational energies (EXP) that were derived from experimental K_d values [26]–[28] using the equation ΔΔG_binding  =  EXP  =  −RT ln[K_d (mutant)/K_d (wild-type)] at 298 K.

d

Mutational energy computed using molecular mechanics generalized Born (GB) surface area (MM-GB/SA) at 298 K.

e

Mutational energy computed using molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) at 298 K.