. 2015 Oct 29;10(10):e0141409. doi: 10.1371/journal.pone.0141409

Table 1. Binding free energies calculated by MM-GBSA method (kcal·mol⁻¹).

Energy ^a	PMI+MDMX	pDI+MDMX	WK23+MDMX	WW9+MDMX
ΔE_ele	-136.2±7.6 ^b	-141.9±8.4	-32.9±6.4	-53.1±6.8
ΔE_vdw	-64.8±2.1	-55.1±2.1	-36.0±1.9	-37.1±1.4
ΔG_nonpol	-9.5±0.1	-8.5±0.3	-5.1±0.1	-5.5±0.2
ΔG_pol	158.3±8.7	161.9±10.2	46.7±6.8	67.1±7.2
-TΔS	38.9±1.2	32.9±1.6	18.9±1.1	19.7±1.5
ΔG_bind	-13.3	-10.7	-8.4	-8.9±
ΔG^exp	-10.1	-8.5	-6.1	-6.8±

^aComponent: ΔE_ele: electrostatic energy in the gas phase; ΔE_vdw: van der Waals energy; ΔG_nopol: non-polar solvation energy; ΔG_pol: polar solvation energy; -TΔS: total entropy contribution; ΔG_bind = ΔG_gas+sol−TΔS.

^b The signs “±” represent standard errors determined by using $s t d = \sqrt{\frac{\sum {(x_{i} - \bar{x})}^{2}}{N - 1}}$ .

Table 1. Binding free energies calculated by MM-GBSA method (kcal·mol−1).

Table 1. Binding free energies calculated by MM-GBSA method (kcal·mol⁻¹).