
Keywords: پروتوپورفیرینوژن اکسیداز; MD; molecular dynamics; VDW; van der Waals; VSD; ventricular septal defect; ANOVA; analysis of variance; PPO; protoporphyrinogen oxidase; NMR; nuclear magnetic resonance; TI; thermodynamic integration; NVT; constant number (N), volume (V), and temperature