Table 2.

The calculated binding free energies from Poisson-Boltzmann continuum (MM-PMPB/SA) and the individual energy decomposition for each ligand binding to trypsin (kcal/mol). The number in parentheses represent the standard error of the mean calculated by $\mathit{\text{stderr}}=\mathit{\text{stdev}}/\sqrt{N}.$

	A	B	C	D	E
ΔEgas1 + ΔApolar	−19.3(0.3)	−16.0(0.4)	−13.5(0.4)	−20.6(0.5)	−17.9(0.5)
ΔEvdw	−15.0(0.3)	−14.0(0.3)	−13.0(0.3)	−15.4(0.3)	−10.9(0.3)
ΔEelec	74.7(0.6)	72.4(0.6)	79.1(0.5)	18.4(1.0)	64.4(0.7)
ΔApolar	−78.9(0.4)	−74.4(0.6)	−79.5(0.4)	−23.6(0.7)	−71.4(0.4)
ΔAnonpolar	−3.2(0.0)	−3.1(0.0)	−3.1(0.0)	−3.3(0.0)	−3.0(0.0)
−TASvib	−4.2(0.1)	−5.6(0.1)	−5.0(0.1)	−4.3(0.1)	−4.3(0.1)
−TΔStrans+not	18.5(0.0)	18.4(0.0)	18.9(0.0)	18.8(0.0)	18.6(0.0)
ΔA bind2	−8.2(0.4)	−6.3(0.5)	−2.7(0.5)	−9.4(0.6)	−6.6(0.6)
ΔAexpt3	−6.3, −6.4, −7.3	−4.7	−4.8	−7.0,−7.2	−3.8, −4.7

¹ΔE_gas = ΔE_intemal + ΔE_vdw + ΔE_elec

²ΔG_binding = ΔE_gas + ΔG_polar + ΔG_nonpolar − TΔS_vib − TΔS_trans+rot

³All the references are the same as in Table 1.