Research Article
Study on Molecular Recognition between Euphorbia Factor L713283 and β-Tubulin via Molecular Simulation Methods
Table 1
Energy components contributing to the binding free energy (kJ/mol).
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Electrostatic energy. The van der Waals energy. Bond, angle, and dihedral energies. Nonpolar solvent free energy. Polar solvent free energy. Temperature × entropy. Binding free energy (ELE + VDW + INT + GBSUR + GB − TSTOT). Difference (complex − ligand − receptor). |