TABLE 3.

Calculated values that contributed to binding-free energy from Poisson Boltzmann surface area (MM/PBSA).

Analytes	Van der waal energy	Electrostatic energy	Polar solvation energy	SASA energy	Binding energy
AGS IV	−340.247±16.998	−72.705±22.211	313.271±42.201	−36.313±1.665	−135.994±26.807
LS-102	−321.458±20.459	−116.843±26.138	391.229±52.868	−35.977±1.570	−83.049±31.142

All values, standard deviations and averages, are expressed in kcal mol⁻¹