Table 2.

Components of the MM/GBSA binding energies for erylosides B (226)- and lopinavir-M^pro complexes as determined by MD simulation at 100 ns.

Compound Name	Calculated MM/GBSA Binding Energy (kcal/mol)
	∆EVDW a	∆Eele b	∆EGB c	∆ESUR d	∆Ggas e	∆GSolv f	∆Gbinding g
Erylosides B (226)	−71.2	−30.5	58.1	−8.3	−101.7	49.8	−51.9
Lopinavir	−45.6	−22.1	39.9	−5.7	−67.8	34.2	−33.6

^a van der Waals energy. ^b electrostatic energy. ^c The electrostatic solvation free energy calculated from the generalized Born equation. ^d The nonpolar component of the solvation energy. ^e Total gas phase energy. ^f The solvation free energy. ^g The evaluated free energy calculated from the terms above.