辣根过氧化物酶反应动力学的数值模拟

Simulation of Dynamic Process of the Horseradish Peroxidase

通过对辣根过氧化物酶催化过氧化氢氧化苯酚的反应体系进行数值模拟,研究了生化反应过程的数值模拟问题.模拟研究表明:1)反应方程的求解必须考虑其刚性问题,对于刚性问题,应该使用ODE15S.2)得到了催化反应中间复合物HRP-Ⅰ与HRP-Ⅱ随时间变化的动力学曲线,并能确定其存在的时间.3)得到了多组不同浓度下的反应过程曲线,对比了不同浓度下的反应速率,结果表明数值模拟能有效地减少实验次数与缩短实验周期.

The simulation of the reaction between H2 O2 and phenol catalyzed by Horseradish peroxidase was studied. The study showed as follows..1） stiffness could not be ignored, and when solving stiffness equations, ODE15S was adapted. 2） obtained the dynamic curves of HRP and its intermediate compounds HRP-Ⅰ and HRP-Ⅱ concentrations vary over time, and assured the lifetime of HRP-Ⅰ and HRP-Ⅱ. 3） the dynamic curves at different substrate concentrations were obtained, and reactive velocities were compared, which showed simulation could greatly reduce the times of experiment and shorten the experiment cycle.