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Computational modeling of the hydrolysis of 2'-deoxyribonucleic acids

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dc.contributor.advisor Wetmore, Stacey
dc.contributor.author Przybylski, Jennifer L.
dc.contributor.author University of Lethbridge. Faculty of Arts and Science
dc.date.accessioned 2011-06-15T17:43:55Z
dc.date.available 2011-06-15T17:43:55Z
dc.date.issued 2009
dc.identifier.uri http://hdl.handle.net/10133/1292
dc.description xiii, [131] leaves : ill. (some col.) ; 29 cm en_US
dc.description.abstract The mechanism for the hydrolysis of 2′-deoxyribonucleosides is examined using computational chemistry techniques. Initially, a model capable of accurately predicting the mechanism and activation barrier for the uncatalyzed hydrolysis of 2′-deoxyuridine is designed. It is found that the smallest model includes both explicit and implicit solvation during the optimization step. Next, this hybrid solvation model is applied to four natural nucleosides, namely 2′-deoxyadenosine, 2′-deoxycytidine, 2′-deoxyguanosine and thymidine. The hybrid model correctly predicts the trend in activation Gibbs energies for the pyrimidines and purines, separately. Finally, the concepts developed during the generation of the uncatalyzed hydrolysis model are applied to the mechanism of action of a glycosylase enzyme, namely human uracil DNA glycosylase. A hybrid ONIOM approach is utilized to study the experimentally proposed two-step mechanism. Results regarding the protonation state of His148 are inconclusive, and future directions are proposed. en_US
dc.language.iso en_US en_US
dc.publisher Lethbridge, Alta. : University of Lethbridge, Dept. of Chemistry and Biochemistry, c2009 en_US
dc.relation.ispartofseries Thesis (University of Lethbridge. Faculty of Arts and Science) en_US
dc.subject Deoxyribonucleotides -- Synthesis en_US
dc.subject Hydrolysis en_US
dc.subject Chemical engineering en_US
dc.subject DNA en_US
dc.subject Dissertations, Academic en_US
dc.title Computational modeling of the hydrolysis of 2'-deoxyribonucleic acids en_US
dc.type Thesis en_US
dc.publisher.faculty Arts and Science en_US
dc.publisher.department Department of Chemistry en_US

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