Research Article
Evaluation of the Mechanism of Jiedu Huazhuo Quyu Formula in Treating Wilson’s Disease-Associated Liver Fibrosis by Network Pharmacology Analysis and Molecular Dynamics Simulation
Table 1
Contribution of various energy components of protein-ligand complex to binding free energy (kcal/mol).
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ΔEvdw, van der waals energy; ΔEelectrostatic, electrostatic energy; ΔGPB/GB, polar solvation energy with the PB model; ΔGSA, nonpolar free solvation energy; ΔEgas (EMM), composed of the electrostatic energy ΔEelectrostatic, and van der waals energy ΔEvdw. ΔGsol, contains ΔGPB and ΔGSA; ΔGbind, the sum of ΔEvdw, ΔEelectrostatics, Δkeg/GB, and Δtakeoff. |