Title : The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation.

Pub. Date : 2022 May 4

PMID : 35437564






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1 The relative stability constants of EDTA (ethylenediaminetetraacetic acid) with La3+, Eu3+, Gd3+, and Lu3+ were predicted from relative binding energies, which were quantified using electronic structure calculations with relativistic effects and based on the molecular structures of Ln-EDTA complexes in solution from density functional theory molecular dynamics simulations. Lanthanoid Series Elements GRDX Homo sapiens