血红素近轴侧基氢键的ABEEMMM分子动力学模拟.pdf

理化学学报(Wuli Huaxue Xuebao) 1332 A cta Phys. Chim. Sin., 2007, 23(9) ：1332-1336 September [Article] 血红素近轴侧基氢键的ABEEM/MM 分子动力学模拟 忠志1, 崔宝秋1,2 1 2 ( 辽宁师范大学化学化工学院, 辽宁大连 116029; 锦州师范高等专科学校化学系, 辽宁锦州 121000) 摘要： 应用ABEEM/MM 浮动电荷力场对鲸鱼肌红蛋白及突变体进行了分子动力学模拟. 结果表明, 血红素近 轴侧基不存在稳定的双氢键, 该氢键对轴配体咪唑的取向不起决定性作用, 而咪唑的取向与键联的组氨酸有密 切联系. 同 表明, 血红素轴配体的柔性与其邻近的氨基酸和咪唑体积有关. 关键词： ABEEM/MM 力场; 动力学模拟; 血红素; 咪唑基; 氢键 中图分类号： O642 Dynamic Simulations of the Hydrogen bondings on the Proximal Side of the Heme in Terms of ABEEM/MM Method YANG Zhong Zhi1, CUI Bao Qiu1,2 1 ( College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; 2Dep artment of Chemistry, Jinzhou Teacher College, Jinzhou 121000, Liaoning Province, P. R. China) Abstract ：The structures of sperm whale myoglobin (Mb) and mutants were investigated in terms of the ABEEM/MM method. The molecular dynamic simulations showed that the bifurcated hydrogen bondings in the proximal side of the heme in Mb were not stable. These simulations indicated that hydrogen bondings could not determine the overall orientation of imidazole, which could be related to the histidine residue. The amide acids and the bulk of the imidazole can have effects on the flexibility of proximal ligands. Key Words ： ABEEM/MM method; Dynamic simulation; Heme; Ligated imidazole; Hydrogen bonding 血红素的活性功能不仅与轴配体类型有关, 而 蛋白的结构和分子力场计算后, 认为影响血红素蛋