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Table 9 Optimization parameter of phospholipase A2 (1KQU)

From: Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)

  Force field energy (kJ/mol) Structure validation Z-score RMSD of initial and final structure
Before optimization −68,549.6 −0.1 0.363
After optimization −83,729.2 1.15
Difference (∆) −15,179.6 1.25