Date of Award
2014
Publication Type
Master Thesis
Degree Name
M.Sc.
Department
Chemistry and Biochemistry
Keywords
Pure sciences, Catalytic mechanism, Computational chemistry, Density functional theory, Enzymes, Iron biocatalysis, Quantum mechanics/molecular mechanics
Supervisor
Gauld, James W.
Rights
info:eu-repo/semantics/openAccess
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Abstract
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.
Recommended Citation
Gherib, Rami, "Computational Studies into Iron-Based Biocatalysis" (2014). Electronic Theses and Dissertations. 5127.
https://scholar.uwindsor.ca/etd/5127