Department of Physiology, Medical College of Wisconsin, 8701 Watertown Plank Road, Milwaukee, WI 53226, USA.
Database (Oxford). 2011 Apr 11;2011:bar005. doi: 10.1093/database/bar005. Print 2011.
A database of thermodynamic properties is developed, which extends a previous database of glycolysis and tricarboxylic acid cycle by adding the reactions of the pentose phosphate pathway. The raw data and documented estimations of solution properties are made electronically available. The database is determined by estimation of a set of parameters representing species-level free energies of formation. The resulting calculations provide thermodynamic and network-based estimates of thermodynamic properties for six reactions of the pentose phosphate pathway for which estimates are not available in the preexisting literature. Optimized results are made available in ThermoML format. Because calculations depend on estimated hydrogen and metal cation dissociation constants, an uncertainty and sensitivity analysis is performed, revealing 23 critical dissociation constants to which the computed thermodynamic properties are particularly sensitive. DATABASE URL: http://www.biocoda.org/thermo
开发了一个热力学性质数据库，该数据库通过添加戊糖磷酸途径的反应扩展了先前的糖酵解和三羧酸循环数据库。原始数据和溶液性质的有文件记录的估计值均可通过电子方式获得。该数据库是通过对一组代表物种水平生成自由能的参数进行估计来确定的。由此产生的计算为戊糖磷酸途径的六个反应提供了热力学和基于网络的热力学性质估计值，这些反应在现有文献中没有估计值。优化结果以 ThermoML 格式提供。由于计算依赖于估计的氢和金属阳离子离解常数，因此进行了不确定性和敏感性分析，结果显示 23 个关键离解常数对计算的热力学性质特别敏感。数据库 URL：http://www.biocoda.org/thermo
