微过氧化物酶水溶液ABEEMMM动力学模拟.pdfVIP

物理化学学报(Wuli Huaxue Xuebao) June A cta Phys. Chim. Sin., 2008, 24(6) ：1035-1040 1035 [Article] 微过氧化物酶水溶液的ABEEM/MM 动力学模拟 宝秋1,2 宫利东1,* 赵东霞1 1 2 ( 辽宁师范大学化学化工学院, 宁大连 116029; 锦州师范高等专科学校化学系, 宁锦州 121000) 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. 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 中图分类号: O642; O643 Molecular Dynamics Simulation of Microperoxidase in Aqueous Solution in Terms of the ABEEM/MM Method CUI Bao Qiu1,2 GONG Li Dong1,* ZHAO Dong Xia1 1 ( College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; 2Depa rtment of Chemistry, Jinzhou Teacher College, Jinzhou 121000, Liaoning Province, P. R. China) Abstract: 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