微过氧化物酶水溶液的ABEEM/MM动力学模拟  

Molecular Dynamics Simulation of Microperoxidase in Aqueous Solution in Terms of the ABEEM/MM Method

作　　者：崔宝秋[1] 宫利东[1] 赵东霞[1] 

机构地区：[1]辽宁师范大学化学化工学院

出　　处：《物理化学学报》2008年第6期1035-1040,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20633050和20703022);高等学校博士学科点专项科研基金(20040165001)资助项目

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.研究了水溶液对微过氧化物酶的结构,血红素的皱裂构象以及轴配体咪唑基的取向的影响.结果表明,在水溶液中微过氧化物酶的骨架氨基酸是稳定的,而血红素的皱裂构象在水分子的作用下趋于平面.与血红素轴配体咪唑基键连的组氨酸决定着咪唑基的空间取向,而咪唑基与血红素侧链的丙酸基的静电作用对其取向仅起次要作用.In terms of the atom-bond electronegativity equilization fluctuating charge molecular mechanics（ABEEM/ MM）, molecular dynamics simulation on aqueous microperoxidases （MP） was performed. The impact of water molecules on the structure of MP, the ruffling conformation of the heme, and the orientation of the axially ligated imidazole were investigated. Results show that, in the aqueous solution, the backbone amino acids of the MP are stable, while the ruffling conformation of heme turns to be planar, which comes from the interaction between water and MP. The orientation of the axially coordinated imidazole is mainly determined by the histidine bonded with the imidazole, while the electrostatic force between the imidazole and the side-chained propionic acid group of the heme is only a subsidiary factor.

关 键 词：ABEEM/MM浮动电荷分子力场 微过氧化物酶 血红素 构象 分子动力学模拟 

分 类 号：Q55[生物学—生物化学]