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University of Windsor

1. Simard, Daniel James. Computational Investigations on Enzymatic Catalysis and Inhibition.

Degree: MS, Chemistry and Biochemistry, 2015, University of Windsor

Enzymes are the bimolecular “workhorses” of the cell due to their range of functions and their requirement for cellular success. The atomistic details of how they function can provide key insights into the fundamentals of catalysis and in turn, provide a blueprint for biotechnological advances. A wide range of contemporary computational techniques has been applied with the aim to characterize recently discovered intermediates or to provide insights into enzymatic mechanisms and inhibition. More specifically, an assessment of methods was conducted to evaluate the presence of the growing number 3– and 4–coordinated sulfur intermediates in proteins/enzymes. Furthermore, two mechanisms have been investigated, the μ-OH mechanism of the hydrolysis of dimethylphosphate in Glycerophosphodiesterase (GpdQ) using five different homonuclear metal combinations Zn(II)/Zn(II), Co(II)/Co(II), Mn(II)/Mn(II), Cd(II)/Cd(II) and Ca(II)/Ca(II) as well as a preliminary study into the effectivness of boron as an inhibitor in the serine protease reaction of class A TEM-1 β-lactamases. Advisors/Committee Members: Gauld, James.

Subjects/Keywords: Computational enzymology; Phosphate cleavage; Quantum mechanics/molecular mechanics; Sulfur intermediates; β-lactamases

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APA (6th Edition):

Simard, D. J. (2015). Computational Investigations on Enzymatic Catalysis and Inhibition. (Masters Thesis). University of Windsor. Retrieved from https://scholar.uwindsor.ca/etd/5440

Chicago Manual of Style (16th Edition):

Simard, Daniel James. “Computational Investigations on Enzymatic Catalysis and Inhibition.” 2015. Masters Thesis, University of Windsor. Accessed December 05, 2019. https://scholar.uwindsor.ca/etd/5440.

MLA Handbook (7th Edition):

Simard, Daniel James. “Computational Investigations on Enzymatic Catalysis and Inhibition.” 2015. Web. 05 Dec 2019.

Vancouver:

Simard DJ. Computational Investigations on Enzymatic Catalysis and Inhibition. [Internet] [Masters thesis]. University of Windsor; 2015. [cited 2019 Dec 05]. Available from: https://scholar.uwindsor.ca/etd/5440.

Council of Science Editors:

Simard DJ. Computational Investigations on Enzymatic Catalysis and Inhibition. [Masters Thesis]. University of Windsor; 2015. Available from: https://scholar.uwindsor.ca/etd/5440

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