Research data for "Structural evolution of paramagnetic lanthanide compounds in solution compared to time- and ensemble-average structures from paramagnetic NMR"
收藏DataCite Commons2023-02-07 更新2025-04-17 收录
下载链接：
https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Structural_evolution_of_paramagnetic_lanthanide_compounds_in_solution_compared_to_time-_and_ensemble-average_structures_from_paramagnetic_NMR_/22015322/1
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资源简介：
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.
提供机构：
University of Manchester
创建时间：
2023-02-07
