Browsing by Subject "Computational chemistry"
Now showing items 1-2 of 2
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Computational Investigation into Catalytic Mechanisms of Disease-Causing Enzymes and Biocatalysts
(2015)Computational chemistry, namely the ONIOM method, is used to investigate areas of interest to drug design, including malaria and inflammation, as well as biocatalysts for the hydration of nitrile substrates. With the ... -
Insights into the Electronic Nature of the Iron Porphyrin Framework: A Computational Study
(2015-03-13)Density functional theory, a quantum mechanical based electronic structure method, is used to investigate iron porphyrin systems. Specific interest in the electronic structure of the heme group in myoglobin and hemoglobin ...