Thermodynamic feasibility of reaction pathways

Rising costs of fossil resources and products based thereupon has launched a large-scale interest in processing green biomass into raw materials for the chemical industry. The biorefinery uses microorganisms to convert lignocellulosic feeds into valuable platform chemicals. Yet, few organisms produce the desired intermediates and none in suitable amounts. Metabolic engineering is thus needed. The biochemical systems are, however, rich in chemical species and contain many distinct compartments, which mean that tedious and slow experimental work would be required to evaluate the molecular reaction mechanisms and their kinetic parameters. A computational approach may provide a realistic alternative. We propose a new method for analysis of biochemical pathways. The novel method uses modern thermodynamics based on multicomponent multiphase Gibbs energy minimization with kinetic constraints for assessing the thermodynamic feasibility. The calculations can be performed in an adjustable level of detail. The tool will help reduce the number of experiments needed to achieve metabolic engineering goals.