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Abstract #1758

Quantum Chemical Prediction and Experimental Validation of the Characteristics of diaCEST MRI Contrast Agents

Luis A. Montano 1 , Mark D. Pagel 2,3 , and Julio Crdenas-Rodrguez 2

1 Chemistry and Biochemistry, University of Arizona, Tucson, Arizona, United States, 2 Biomedical Engineering, University of Arizona, Tucson, Arizona, United States, 3 Arizona Cancer Center, University of Arizona, Tucson, Arizona, United States

We have developed a new method based on computational quantum chemistry that predicts potential diaCEST MRI contrast agents. Using the gauge invariant atomic orbital (GIAO) method, density functional theory (DFT), and quantum theory of atoms in molecules (QTAIM), offset frequencies for CEST agents can be predicted within 0.2 to 0.3 ppm chemical shift difference, and predict whether or not the agent will show CEST effect based on the density of the hydrogen bond. These results demonstrate that computational quantum chemistry can be applied to MRI research and contrast agents can be predicted before being tested experimentally in pre-clinical and clinical MRI scanners.

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