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.

a. 距离依赖介电常数最小化（Distance dependent dielectric constant minimization，DDDCM）：采用15个构象帧计算突变能量的标准差。
b. 显式溶剂水最小化（Explicit water minimization，EWM）：采用15个构象帧计算突变能量的标准差。
c. 实验突变能量（EXP）：基于实验解离常数（Kd）值[26]–[28]，在298开尔文条件下，通过公式ΔΔGbinding = EXP = −RT ln[Kd(突变体)/Kd(野生型)]推导得到。
d. 采用分子力学广义玻恩表面积法（Molecular mechanics generalized Born surface area，MM-GB/SA）在298开尔文下计算得到的突变能量。
e. 采用分子力学泊松-玻尔兹曼表面积法（Molecular mechanics Poisson-Boltzmann surface area，MM-PB/SA）在298开尔文下计算得到的突变能量。