Table 4.

Predicted binding free energies (kcal/mol) and individual energy terms calculated from molecular dynamics simulation through the MM-GBSA protocol for Thermolysin complexes.

Ligand	Calculated Free Energy Decomposition (kcal/mol
	$\mathrm{\Delta }{G}_{\mathit{bindind}}$	$\mathrm{\Delta }{E}_{\mathit{vdw}}$	$\mathrm{\Delta }{E}_{\mathit{elect}}$	$\mathrm{\Delta }{E}_{\mathit{gas}}$	$\mathrm{\Delta }{G}_{\mathit{solv}}$
Lig-783	$-10.83\pm 0.03$	$-15.98\pm 0.04$	$7.86\pm 0.03$	$-8.09\pm 0.07$	$-2.74\pm 1.23$
Lig-1022	$-12.19\pm 0.06$	$-28.00\pm 0.10$	$21.33\pm 0.13$	$-7.67\pm 0.27$	$-4.52\pm 0.73$
Lig-1392	$-10.91\pm 0.02$	$-19.36\pm 0.10$	$11.54\pm 0.03$	$-7.82\pm 0.13$	$-3.09\pm 0.73$
Lig-2177	$-14.57\pm 0.07$	$-23.21\pm 0.11$	$11.76\pm 0.07$	$-11.36\pm 0.18$	$-3.12\pm 1.26$
Lig-3444	$-15.20\pm 0.15$	$-10.68\pm 0.08$	$8.59\pm 0.10$	$-2.09\pm 0.18$	$-13.11\pm 0.29$
Lig-6199	$-10.11\pm 0.23$	$-17.70\pm 0.30$	$14.44\pm 0.21$	$-3.26\pm 0.51$	$-6.85\pm 1.17$