. 2022 May 12;27(10):3104. doi: 10.3390/molecules27103104

Table 2.

Estimated MM-GBSA binding energies of NPC104372, NPC475164, NPC2313, NPC197736, NPC477344, and taxol within the ABCB1 binding pocket throughout the 100 ns MD simulations.

NPASS Code	Estimated MM-GBSA Binding Energy (kcal/mol)
NPASS Code	∆E_vdw	∆E_ele	∆E_GB	∆E_SUR	∆G_gas	∆G_Solv	∆G_binding
NPC104372	−110.1	−83.6	98.1	−15.8	−193.6	82.2	−111.4
NPC475164	−120.9	−64.3	93.9	−17.4	−185.2	76.5	−108.7
NPC2313	−119.0	−65.6	92.3	−16.2	−184.6	76.1	−108.5
NPC197736	−120.8	−60.2	89.8	−16.5	−181.0	73.3	−107.7
NPC477344	−111.4	−76.7	98.6	−16.4	−188.2	82.2	−106.0
Taxol	−89.4	−49.9	72.2	−12.6	−139.3	59.6	−79.7