Abstract A thermodynamic analysis is presented to correlate and predict reaction equilibrium properties for enzyme-catalyzed synthesis of valuable chemical compounds, such as small-molecule pharmaceuticals. Utilization of group-contribution methods is shown for obtaining reference-state ideal gas and standard-state solution Gibbs energies of formation of reactants and products, as well as for estimating solution nonidealities. Several transaminase reactions have been treated. These cases were previously shown not to be accurately predicted by estimates of Gibbs energies of formation from group contributions. This work achieves accurate descriptions of the data by regressing some unknown component values with a method that accounts for uncertainties in property and data uncertainties. The results and methodology can be applied to many biosystems, but having some reaction equilibrium measurements with uncertainties that involve the species of interest are essential for reliable results.

中文翻译：

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应用基团贡献相关性和预测研究生物催化反应的热力学

摘要 提出了一种热力学分析来关联和预测酶催化合成有价值的化合物（如小分子药物）的反应平衡特性。显示了使用基团贡献方法获得参考状态理想气体和标准状态溶液的吉布斯形成反应物和产物的能量，以及估计溶液的非理想性。已经治疗了几种转氨酶反应。先前表明，这些情况无法通过对来自群体贡献的吉布斯形成能量的估计来准确预测。这项工作通过使用一种考虑属性不确定性和数据不确定性的方法对一些未知分量值进行回归，从而实现了对数据的准确描述。结果和方法可以应用于许多生物系统，