Table 4 The result of MD simulations.

From: In silico exploration of novel EGFR-targeting compounds: integrative molecular modeling, docking, pharmacokinetics, and MD simulations for advancing anti-cervical cancer therapeutics

C.ID

 

MMGBSA (kcal/mol)

ΔGBind

ΔG.Coulomb

ΔGCovalent

ΔGLipo

ΔGSolv GB

ΔGvdW

ΔG H bond

ΔGBind packing

111

0 ns

-16.5939

-9.2478

8.0947

-7.0922

14.5831

-21.6763

-1.2233

-0.03594

100 ns

-18.2235

-10.4817

2.5018

-9.8268

18.2267

-34.7262

-1.2618

-2.3736

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