In terms of the atom-bond electronegativity equilization fluctuating charge molecular mechanics (ABEEM/MM), molecular dynamics simulation on aqueous microperoxidases (MP) was performed.

• 摘要应用原子-键电负性均衡浮动电荷分子力场(ABEEM/MM)，对微过氧化物酶水溶液进行了分子动力学模拟。