Date of Award
Chemistry and Biochemistry
Gauld, James W.
Pure sciences, Catalytic mechanism, Computational chemistry, Density functional theory, Enzymes, Iron biocatalysis, Quantum mechanics/molecular mechanics
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Iron-containing enzymes are ubiquitous in nature and play several key roles in living organisms. Unfortunately, like many other types of enzymes, their catalytic mechanisms are often elusive. The work presented herein investigates computationally the catalytic processes of three iron-containing enzymes: glycerophosphosdiesterase from Enterobacter aerogenes (GpdQ), coral allene oxide synthase (cAOS) and S-ribosylhomocysteinase (LuxS). While some were investigated primarily using density functional theory (DFT), others used quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulations in a complementary fashion.
Gherib, Rami, "Computational Studies into Iron-Based Biocatalysis" (2014). Electronic Theses and Dissertations. 5127.