Table 5. Binding free energies (Kcal/mol) of compound 6 in mt-DHFR and h-DHFR.

Compound 6	∆Evdw	∆Eele	∆Gpb	∆Gnp	∆Ggas	∆Gsolv	∆G-mmpbsa	T∆S	∆Gbinding
mt-DHFR	−45.69 ± 0.05	−14.05 ± 0.08	35.72 ± 0.09	−5.18 ± 0.003	−59.73 ± 0.10	30.54 ± 0.09	−29.19 ± 0.07	−23.55 ± 1.23	−5.64
h-DHFR	−46.76 ± 0.06	−15.34 ± 0.10	38.64 ± 0.11	−5.11 ± 0.002	−62.10 ± 0.11	33.52 ± 0.11	−28.58 ± 0.08	−22.18 ± 1.20	−6.40