Data - "Efficient density functional theory directed identification of siderophores with increased selectivity towards indium and germanium"

The .log files are geometry-optimized structures of siderophores selected for the study including free ligands as well as their Ga-,In, and Ge-complexes modelled via density funcitonal theory.The file "DFT Gibbs free energies" contains the corresponding calculated Gibbs free energies as well as the changes in Gibbs free energies caused by the complexation of the metals of interest.The File "Data binding experiments" contains data obtained in the experimental evaluation of Ge-binding by agrobactin as well as In-binding by Fimsbactin A

.log 格式文件为本次研究所筛选的铁载体（siderophores）经几何优化后的结构，涵盖游离配体，以及通过密度泛函理论（density functional theory，DFT）建模得到的其与镓（Ga）、铟（In）和锗（Ge）形成的配合物。文件"DFT吉布斯自由能"收录了对应的计算所得吉布斯自由能，以及目标金属配位过程中产生的吉布斯自由能变化量。文件"结合实验数据"包含实验评估获得的相关数据，具体为农杆菌素（agrobactin）对锗的结合实验数据，以及Fimsbactin A对铟的结合实验数据。