Table 1.

Binding energy (kcal mol⁻¹) of QMCH and QMC to c‐MYC G4 and its components along the MD simulations computed with MM‐ISMSA.18

	Energy components[a, b]
Simulation	vdW	Electrostatics	L desolv.	R desolv.	Nonpolar	Total
QMCH
1	−55.19±3.97	−8.95±0.59	−0.29±0.11	11.49±0.93	−2.54±0.11	−55.48±3.85
2	−47.77±4.30	−8.76±0.53	−0.08±0.44	10.94±0.90	−2.47±0.17	−48.14±4.50
3	−50.05±1.73	−8.63±0.49	−0.22±0.07	10.93±0.66	−2.41±0.05	−50.39±2.03
QMC
1	−48.68±6.07	−0.17±0.29	3.13±0.40	11.06±1.29	−2.57±0.32	−37.24±5.45
2	−52.86±3.11	−0.73±0.15	2.34±0.22	10.06±1.01	−2.64±0.13	−43.28±2.64
3	−42.02±2.79	−9.18±0.58	−0.63±0.16	13.20±1.01	−2.31±0.09	−40.94±2.09

[a] vdW=van der Waals, L desolv.=ligand desolvation, R desolv.=receptor desolvation. [b] A window of 20 ns was analyzed for each simulation.