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June 4, 2026Open Access

Interaction of MRI Contrast Agent Gd(DOTA)− with Lipid Membranes: A Molecular Dynamics Study

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Authors

AOAlexandre C. OliveiraFederal Center for Technological Education Celso Suckow da FonsecaHFHugo A. L. FilipeInstituto Politécnico da GuardaCGCarlos F. G. C. GeraldesInstitut des Sciences Moléculaires

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Implication

Molecular dynamics simulations explore Gd(DOTA) interactions with lipid bilayers, indicating implications for improved contrast agents.

Key Points

  • This study investigates how the MRI contrast agent [Gd(DOTA)]− interacts with lipid membranes, aiming to enhance its application in imaging.
  • Molecular dynamics simulations were performed to analyze the interaction between [Gd(DOTA)]− and POPC lipid bilayers.
  • Various properties of the lipid bilayer and the contrast agent were assessed, including partition coefficients and residence times.
  • The simulations reveal a low partition coefficient (KP) and a high permeation barrier for [Gd(DOTA)]−.
  • Moderately long residence times and favorable interactions with the membrane were established.
  • Increases in rotational correlation times and residence time of inner-sphere water were observed, indicating potential increases in water proton relaxivity.

Cite This Study

Oliveira et al. (2024) studied this question.

synapsesocial.com/papers/6a2117a4d499ed480b1706f3https://doi.org/10.6082/jpfg4-9n490
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