Issue 37, 2021

Predicting 1H NMR relaxation in Gd3+-aqua using molecular dynamics simulations

Abstract

Atomistic molecular dynamics simulations are used to predict 1H NMR T1 relaxation of water from paramagnetic Gd3+ ions in solution at 25 °C. Simulations of the T1 relaxivity dispersion function r1 computed from the Gd3+1H dipole–dipole autocorrelation function agree within ≃8% of measurements in the range f0 ≃ 5 ↔ 500 MHz, without any adjustable parameters in the interpretation of the simulations, and without any relaxation models. The simulation results are discussed in the context of the Solomon-Bloembergen-Morgan inner-sphere relaxation model, and the Hwang-Freed outer-sphere relaxation model. Below f0 ≲ 5 MHz, the simulation overestimates r1 compared to measurements, which is used to estimate the zero-field electron-spin relaxation time. The simulations show potential for predicting r1 at high frequencies in chelated Gd3+ contrast-agents used for clinical MRI.

Graphical abstract: Predicting 1H NMR relaxation in Gd3+-aqua using molecular dynamics simulations

Article information

Article type
Paper
Submitted
22 Jul 2021
Accepted
07 Sep 2021
First published
07 Sep 2021

Phys. Chem. Chem. Phys., 2021,23, 20974-20984

Predicting 1H NMR relaxation in Gd3+-aqua using molecular dynamics simulations

P. M. Singer, A. V. Parambathu, T. J. Pinheiro dos Santos, Y. Liu, L. B. Alemany, G. J. Hirasaki, W. G. Chapman and D. Asthagiri, Phys. Chem. Chem. Phys., 2021, 23, 20974 DOI: 10.1039/D1CP03356E

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