. 2022 Jun 22;76(10):6271–6285. doi: 10.1007/s11696-022-02298-7

Table 3.

MM/PBSA binding free energy $(Δ G_{bind})$ of selected antiviral compounds method

Ligands	$Δ E_{ele}$ ^a	$Δ E_{vdW}$ ^a	$Δ G_{PB}$ ^a	$Δ G_{SA}$ ^a	$(Δ G_{bind})$ ^a
S5 S16 S42	−7.2696 −13.3526 −10.6688	−18.460 −21.9377 −30.3528	28.3156 37.2384 38.7884	−3.4520 −3.5939 −4.9020	−0.8659 −1.6459 −7.1352

Ligands

Δ E_{ele}

Δ E_{vdW}

Δ G_{PB}

Δ G_{SA}

(Δ G_{bind})

S16

S42

−7.2696

−13.3526

−10.6688

−18.460

−21.9377

−30.3528

28.3156

37.2384

38.7884

−3.4520

−3.5939

−4.9020

−0.8659

−1.6459

−7.1352

^a All values in Kcal/mol