Table 9. Postsimulation Binding Free Energy Calculation of Compound 27.

complex detail	MMGBSA ΔG bind	MMGBSA ΔG bind Coulomb	MMGBSA ΔG bind Hbond	MMGBSA ΔG bind Lipo	MMGBSA ΔG bind packing	MMGBSA ΔG bind vdW
at 10 ns	–87.78	–17.009	–0.974	–29.699	–4.086	–52.885
at 20 ns	–85.41	–18.424	–1.015	–27.228	–2.497	–53.606
at 30 ns	–77.70	–10.923	–0.685	–28.180	–4.794	–51.507
at 40 ns	–82.74	–12.108	–0.692	–28.834	–4.796	–50.101
at 50 ns	–69.77	–9.402	–0.465	–25.391	–4.264	–45.616
at 60 ns	–74.29	–6.559	–0.463	–26.718	–4.0120	–48.644
at 70 ns	–73.11	–12.185	–0.597	–25.710	–4.781	–45.266
at 80 ns	–77.25	–10.276	–0.640	–25.762	–3.735	–49.196
at 90 ns	–81.46	–9.165	–0.515	–27.805	–3.642	–52.073
at 100 ns	–80.123	–10.553	–0.578	–26.822	–4.312	–50.787
average	–78.9690	–11.660	–0.662	–27.215	–4.092	–49.968