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 approach

ΔEele：非键静电能与1,4-位静电相互作用能之和。ΔEvdw：非键范德华能与1,4-位范德华相互作用能之和。ΔGsur/PB：泊松-玻尔兹曼（Possion Boltzmann）计算方案下，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）计算方案下，溶剂化自由能的疏水贡献项。ΔGcal/PB：采用广义玻恩方法计算得到的反应场能