. 2021 Oct 8;9(10):255. doi: 10.3390/toxics9100255

Table 7.

Predicted molecular mechanics Poisson–Boltzmann (Generalised Born) surface area (MM-PB/GBSA) binding energy of (A) androgen receptor-perfluorooctanoic acid, (B) estrogen receptor-β-diethylstilbestrol, and (C) estrogen receptor-β-diethylstilbestrol.

	kcal/mol
	EE	VdW	G	PB_SOL	PB_TOT	GB_SOL	GB_TOT	TS	ΔPB	ΔGB
A	−1.60	−36.96	−38.56	8.99	−29.57	1.76	−36.80	16.72	−12.85	−20.08
B	−2.68	−41.75	−44.43	12.23	−32.20	4.44	−39.99	19.67	−12.53	−20.32
C	−1.73	−51.66	−53.39	18.42	−34.97	7.23	−46.16	17.45	−17.52	−28.71

EE: Electrostatic energy, VDW: Van der Waals contribution, G: total gas phase energy, PB_SOL: nonpolar solvation contribution, GB_SOL: polar solvation contributions, TS: entropy, PB_TOT: Poisson–Boltzmann total energy, GB_TOT: Generalised born total energy, ΔPB/ΔGB: Final estimated binding free energy.