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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