Binding free energies (kcal/mol) of m7GTP and other ligands calculated from both MM-PB/SA and MM-GB/SA.

ΔEele: non-bonded electrostatic energy+1,4-electrostatic energy. ΔEvdw: non-bonded van der Waals energy+1,4-van der Waals energy ΔGsur/PB: hydrophobic contributions to solvation free energy for the Possion Boltzmann calculations. ΔGcal/PB: reaction field energy calculated by the Possion Boltzmann approach ΔGsur/GB: hydrophobic contributions to solvatoion free energy for the Generalized Born calculations. ΔGcal/PB: reaction field energy calculated by the Generalized Born approachΔEele：非键合静电能与1,4-位静电能之和 ΔEvdw：非键合范德华能与1,4-位范德华能之和 ΔGsur/PB：泊松-玻尔兹曼（Poisson-Boltzmann）计算中，溶剂化自由能的疏水贡献项 ΔGcal/PB：采用泊松-玻尔兹曼方法计算得到的反应场能 ΔGsur/GB：广义玻恩（Generalized Born）计算中，溶剂化自由能的疏水贡献项 ΔGcal/GB：采用广义玻恩方法计算得到的反应场能