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16 September 2019 Density functional theory study of magnetic and structural properties of deoxyhemoglobin and aquomethemoglobin for use in MRI
Fatematossadat Pourseyed Aaghaei, Mahnaz Mohammadi, Tayyebatossadat Pourseyed Aghaei
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Proceedings Volume 11090, Spintronics XII; 1109046 (2019) https://doi.org/10.1117/12.2528868
Event: SPIE Nanoscience + Engineering, 2019, San Diego, California, United States
Abstract
Magnetic susceptibility differences between tissues can be utilized as a new type of contrast in MRI. In this paper we indicated paramagnetic properties of Deoxyhemoglobin and Aquomethemoglobin using the Density Functional Theory (DFT). Deoxyhemoglobin and Aquomethemoglobin are the heme derivatives in the human body. We calculated geometries, binding energies, electronic and magnetic properties of them using GGA+U (U=3.5 eV). We obtained a magnetic moment about 4 μB and 4.72 μB for deoxyhemoglobin and aquomethemoglobin. Our results show a good agreement with the experimental reports.
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Fatematossadat Pourseyed Aaghaei, Mahnaz Mohammadi, and Tayyebatossadat Pourseyed Aghaei "Density functional theory study of magnetic and structural properties of deoxyhemoglobin and aquomethemoglobin for use in MRI", Proc. SPIE 11090, Spintronics XII, 1109046 (16 September 2019); https://doi.org/10.1117/12.2528868
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KEYWORDS
Magnetic resonance imaging
Quantum mechanics
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