Table 3.

Binding free energies (Kcal/mol) of compound 16l in mt-DHFR.

Simulations	∆Evdw	∆Eele	∆Gpb	∆Gnp	∆Ggas	∆Gsolv	∆Gmmpbsa	T∆S	∆Gbinding
16l	−42.37 ± 0.14	−18.16 ± 0.24	37.55 ± 0.33	−5.62 ± 0.01	−60.53 ± 0.30	31.93 ± 0.32	−28.60 ± 0.18	−25.13 ± 0.73	−3.47