October 2, 2025

Computational Investigation of Chiral DOTA-Derivatives: Insights into Structure, Stability, and Relaxivity.

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Molecular dynamics simulations investigate stability and relaxivity of gadolinium complexes, suggesting improved MRI applications.

Molecular dynamics simulations demonstrated temperature-dependent stability shifts in gadolinium complexes.
Binding energy trends indicate [Ln(T)]- exhibits highest stability, outperforming [Ln(HMDOTA-SS)]- and [Ln(DOTA)]-.
The changes in Gd-O bond lengths significantly affect zero-field splitting and electronic relaxation processes.
These findings highlight potential advancements in designing high-relaxivity MRI contrast agents.

Keot et al. (2025) studied this question.

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