(4ca) Computational Investigations Into the Chemistry of Biomolecules and Functionalized Nanomaterials

Understanding the properties of biomolecules and nanomaterials is of great interest in the scientific community. In my work, I have been using computational chemistry methods to study various biomolecules and functionalized nanomaterials. For example, the chemical mechanism of the methemoglobinemia process caused by an antimalarial drug primaquine was investigated using docking, quantum mechanics and QM/MM methods. The methemoglobinemia toxicity is a serious concern for this drug that has been unknown for more than six decades. By studying the primaquine…hemoglobin interaction and the subsequent chemistry upon such an interaction, we proposed the first mechanism in the literature to explain the methmoglobinemia caused by primaquine. In addition to biomolecules, the chemistry of various material and nanomolecules were also studied by computational methods. For example, the fundamental acid-base properties of imidazole, the precursor for a polymer membrane material to be used for CO₂ capture, were studied by quantum mechanics methods. The effects of various substituents were investigated and the results are able to aid the future design of this material. Furthermore, the mechanism of the formation of a gold nanoparticle was studied by quantum mechanics methods. Our results explain various experimental findings and provide insights into how this nanoparticle is formed. An overview of my other relevant work will also be presented.