Research data for "Structural evolution of paramagnetic lanthanide compounds in solution compared to time- and ensemble-average structures from paramagnetic NMR"

The dataset contains the ab initio calculated molecular dynamics trajectories of a prototype MRI contrast agent,  d-[Gd(1,4,7-tris[(6-carboxypyridin-2-yl)methyl]-1,4,7-triazacyclononane)], in D2O, MeOD and d6-DMSO, for 10 ps each. These results show significant structural oscillations in time, and allow us to subsequently calculate the paramagnetic NMR shifts from first-principles (these data are also included). These results match well with experimental observations, and give a never-before-seen insight into paramagnetic NMR and dynamics.

本数据集包含了典型核磁共振成像对比剂，即d-[Gd(1,4,7-三[(6-羧基吡啶-2-基)甲基]-1,4,7-三氮杂环壬烷)]，在D2O、MeOD和d6-DMSO溶剂中经原初计算得出的分子动力学轨迹，每个溶剂的轨迹持续时间为10皮秒。这些结果显示了随时间显著的结构振荡，并使我们能够从第一性原理计算顺磁性核磁共振位移（相关数据亦包含在内）。这些结果与实验观察结果高度吻合，并为我们提供了关于顺磁性核磁共振和动力学前所未有的洞察。（ab initio calculated molecular dynamics trajectories, d-[Gd(1,4,7-tris[(6-carboxypyridin-2-yl)methyl]-1,4,7-triazacyclononane)], D2O, MeOD, d6-DMSO, 10 ps, significant structural oscillations, time, paramagnetic NMR shifts, first-principles, experimental observations, insight）