(A) systematic approach for estimating chemical properties

Abstract

Thermodynamic data plays a crucial role in analyzing the biological system. Especially $\Delta G^o_r$ (standard Gibbs free energy change of a biochemical reaction) enables the forecasting of thermodynamic favorability of biochemical pathways. However, experimental data related to this theme is very limited. Therefore this research focuses on consolidating the already existing but dispersed databases. Due to the lack of such database derived from experiment, the accuracy of Group contribution method has been heightened which can predict the value of $\Delta G^o_r$ through calculation to replace the currently developed method of experimenting. Furthermore, the group contribution method has developed an automation system which has been applied to the E.coli iJR904 model for the thermodynamic analysis.