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

aDistance dependent dielectric constant minimization (DDDCM). The standard deviations of the mutational energies were computed using 15 frames.
bExplicit water minimization (EWM). The standard deviations of the mutational energies were computed using 15 frames.
cExperimental mutational energies (EXP) that were derived from experimental Kd values [26]–[28] using the equation ΔΔGbinding  =  EXP  =  −RT ln[Kd (mutant)/Kd (wild-type)] at 298 K.
dMutational energy computed using molecular mechanics generalized Born (GB) surface area (MM-GB/SA) at 298 K.
eMutational energy computed using molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) at 298 K.