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).

Item	Receptor	Ligand	Complex	Delta
ELE	−51089.9 ± 385.7	−339.7 ± 3.1	−51489.9 ± 388.1	−60.4 ± 9.2
VDW	−7806.0 ± 169.7	60.2 ± 19.9	−7968.7 ± 179.4	−222.9 ± 12.3
INT	36758.4 ± 230.5	547.7 ± 36.5	37306.0 ± 234.3	0.0 ± 0.0
GBSUR	558.7 ± 4.9	23.6 ± 0.2	551.6 ± 4.9	−30.7 ± 0.6
GB	−25766.8 ± 296.4	−79.6 ± 2.9	−25701.2 ± 301.9	145.2 ± 8.5
TSTOT	19675.9 ± 71.3	310.6 ± 0.0	19858.4 ± 68.8	−128.0 ± 82.3
	−40.8

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).