Table 1. Absolute Energies of Truncated Protein + Ligand Systems (HIV Protease, PDB ID = 5IVS) from MD Simulations (in eV)^a.

	G16				ANI
frame	complex PL	receptor P	ligand L	ΔEint	complex PL	receptor P	ligand L	ΔEint	abs. err.
0	–601 409.137	–543 088.071	–58 316.912	–4.154	–601 407.549	–543 086.919	–58 316.653	–3.977	0.177
1	–611 338.434	–553 017.357	–58 317.024	–4.053	–611 337.259	–553 016.927	–58 316.904	–3.428	0.625
2	–611 343.896	–553 023.284	–58 316.737	–3.876	–611 342.856	–553 022.874	–58 316.543	–3.439	0.436
3	–611 338.693	–553 021.427	–58 316.102	–1.164	–611 337.181	–553 020.251	–58 315.918	–1.012	0.152
⋮
100	–611 340.901	–553 023.152	–58 315.756	–1.992	–611 340.670	–553 023.116	–58 315.703	–1.878	0.115
mean	–611 366.228	–553 047.220	–58 316.584	–2.424	–611 368.035	–553 046.484	–58 319.368	–2.183	0.252

^aFor the complete 100 frames, refer to the Supporting Information.