Table 5. Values of Energy Contribution (kcal/mol) for the Formation of the BCD–LVDP Complex Obtained from the QM/MM/PBSA Method.

ΔEcomplex, vdw	ΔEcomplex, ele	ΔEsolv, polar	ΔEsolv, nonpolar	–TΔS	ΔGbinding
–14.54(±0.04)	–10.36(±0.25)	+21.86(±0.32)	–1.78(±0.03)	+0.68(±0.01)	–4.14(±0.41)