Abstract: Flux balance analysis is an effective tool that can quantitatively predict the flux distribution of cellular metabolism in the study of metabolic engineering. The accuracy of this kind of predictions can be achieved by computing a reasonable objective function. This paper considers the problem of computing an objective function of glycerol metabolism in Klebsiella pneumoniae for 1, 3-propanediol production. The mathematical representation of this problem is a bilevel programming model. The dual theory of linear programming is firstly used to transform the above bilevel programming into an equivalent nonlinear optimization problem. Then the obtained problem can be solved by nonlinear optimization algorithms. Compared with the current method, the proposed approach obtains the globally optimal flux distribution of glycerol metabolism in Klebsiella pneumoniae for 1, 3-propanediol production.

Key words: optimization, flux balance analysis, bilevel programming, duality theory, metabolism, 1, 3-propanediol, glycerol

摘要： 通量平衡分析是代谢工程研究中能够定量预测细胞内通量分布情况的有效工具，然而其预测准确性的前提是需要设计合理的代谢目标函数。研究了克雷伯氏杆菌歧化甘油生产1，3-丙二醇的代谢目标函数计算问题。该问题的数学形式是一个双层规划模型，首先应用线性规划的对偶理论将其转化为等价的单层非线性优化问题，然后采用非线性优化算法对其进行求解。与已有的研究结果相比，所提方法获得了克雷伯氏杆菌歧化甘油代谢的全局最优通量分布情况。

关键词: 优化, 通量平衡分析, 双层规划, 对偶理论, 代谢, 1, 3-丙二醇, 甘油