Predicting 1H NMR relaxation in Gd3+-aqua using molecular dynamics simulations
| Autor: | George J. Hirasaki, Arjun Valiya Parambathu, Lawrence B. Alemany, Thiago J. Pinheiro dos Santos, Yunke Liu, Dilip Asthagiri, Walter G. Chapman, Philip M. Singer |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Physical Chemistry Chemical Physics. 23:20974-20984 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d1cp03356e |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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