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

文献情報

出版日 2021-09-07

DOI 10.1039/D1CP03356E

インパクトファクター 3.676

著者

Philip M. Singer, Arjun Valiya Parambathu, Thiago J. Pinheiro dos Santos, Yunke Liu, Lawrence B. Alemany, George J. Hirasaki, Walter G. Chapman, Dilip Asthagiri

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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