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You searched for +publisher:"Dalhousie University" +contributor:("Dr. T. Bruce Grindley"). Showing records 1 – 2 of 2 total matches.

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Dalhousie University

1. Taylor, Alexis. Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes.

Degree: PhD, Department of Chemistry, 2010, Dalhousie University

The chemical bonds that hold molecules together are composed of electrons, and in order to study these microscopic systems, electronic structure calculations are often employed. This thesis describes the results from several studies that use computational techniques to investigate a variety of bonding interactions. The systems presented range from small water clusters to large DNA quadruplexes. High-level computational techniques, such as ab initio and density functional theory methods, were applied as well as the quantum theory of atoms in molecules (AIM). AIM uses the gradient to analyze the electron density, partitioning the molecule into atomic fragments. Once the system is partitioned, individual atomic contributions to molecular properties can be determined. Furthermore, bonding interactions can be identified by the presence of a specific type of critical point within the topology. These two facets of AIM are exploited throughout this thesis. The first project presented is a theoretical investigation of the exact electronic structure of hydrated electrons. Whether the excess electron resides within a central cavity or is smeared out over the surface of the cluster remains a contentious issue. In an attempt to investigate this dilemma from a novel viewpoint, AIM was used to analyze the electron density of small anionic water clusters up to ten water molecules. The results suggest that the preferred site of binding is dictated by the relative orientation of the non-hydrogen-bonded hydrogen atoms. At the other end of the spectrum, the largest systems investigated were several guanine quadruplexes that can form in telomeric regions of DNA. In light of the attention these structures have received as potential therapeutic agents, a clear understanding of their formation is mandatory. The study presented here is a detailed investigation of the electronic energy changes associated with the folding of the quadruplex from the single-stranded telomere. After devising a novel method to display the atomic energy data, several interesting trends in the energy changes were identified. Ultimately, the data presented could help to guide future drug development endeavours, highlighting one of the many practical applications of computational methods. Advisors/Committee Members: Dr. Stacey D. Wetmore (external-examiner), Dr. Mark Stradiotto (graduate-coordinator), Dr. Axel D. Becke (thesis-reader), Dr. T. Bruce Grindley (thesis-reader), Dr. Donald F. Weaver (thesis-reader), Dr. Russell J. Boyd (thesis-supervisor), Not Applicable (ethics-approval), Yes (manuscripts), Yes (copyright-release).

Subjects/Keywords: Computational chemistry; ab initio; DFT; solvated electron; guanine quadruplexes

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Taylor, A. (2010). Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes. (Doctoral Dissertation). Dalhousie University. Retrieved from http://hdl.handle.net/10222/12736

Chicago Manual of Style (16th Edition):

Taylor, Alexis. “Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes.” 2010. Doctoral Dissertation, Dalhousie University. Accessed July 15, 2020. http://hdl.handle.net/10222/12736.

MLA Handbook (7th Edition):

Taylor, Alexis. “Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes.” 2010. Web. 15 Jul 2020.

Vancouver:

Taylor A. Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes. [Internet] [Doctoral dissertation]. Dalhousie University; 2010. [cited 2020 Jul 15]. Available from: http://hdl.handle.net/10222/12736.

Council of Science Editors:

Taylor A. Theoretical Investigations of Non-Covalent Interactions: From Small Water Clusters to Large DNA Quadruplexes. [Doctoral Dissertation]. Dalhousie University; 2010. Available from: http://hdl.handle.net/10222/12736


Dalhousie University

2. Martinez-Farina, Camilo. Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins.

Degree: MS, Department of Chemistry, 2015, Dalhousie University

Nature produces many clinically used medicines in the form of natural products. These compounds can be isolated from a variety of sources, but bacteria have been shown to be the most prolific source. The strain Streptomyces has been thoroughly investigated for such natural products, with Streptomyces venezuelae ISP5230 showing the ability to produce the clinically used antibiotic chloramphenicol, as well as the jadomycins, a family of secondary metabolites. These secondary metabolites are produced through a biosynthetic pathway where the incorporation of the amino acid into the jadomycin structure is likely non-enzymatic. This allows for jadomycins to be readily derivatized, where upwards of twenty-five derivatives have been previously isolated. This work presents the amplification of the jadomycin library through the production of novel jadomycins, as well as their further diversification through the use of synthetic derivatization. The study of jadomycins is not only important chemically, but also biologically because they have been shown to possess anti-cancerous properties. For this reason, the two synthetic derivatives were assessed for biological activities and their results are discussed herein. Investigations were also carried out to develop a method to assess biological activity by nuclear magnetic resonance, and are presented. Finally, investigations into the jadomycin purification methodology were carried out using JadX, a potential regulatory protein in the jadomycin biosynthesis, and are discussed. Advisors/Committee Members: n/a (external-examiner), Dr. Mark Stradiotto (graduate-coordinator), Dr. T. Bruce Grindley (thesis-reader), Dr. Frances L. Cozens (thesis-reader), Dr. David L. Jakeman (thesis-supervisor), Not Applicable (ethics-approval), Yes (manuscripts), Yes (copyright-release).

Subjects/Keywords: Natural Products; Jadomycin; Precursor-Directed Biosynthesis; WaterLOGSY

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Martinez-Farina, C. (2015). Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins. (Masters Thesis). Dalhousie University. Retrieved from http://hdl.handle.net/10222/56323

Chicago Manual of Style (16th Edition):

Martinez-Farina, Camilo. “Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins.” 2015. Masters Thesis, Dalhousie University. Accessed July 15, 2020. http://hdl.handle.net/10222/56323.

MLA Handbook (7th Edition):

Martinez-Farina, Camilo. “Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins.” 2015. Web. 15 Jul 2020.

Vancouver:

Martinez-Farina C. Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins. [Internet] [Masters thesis]. Dalhousie University; 2015. [cited 2020 Jul 15]. Available from: http://hdl.handle.net/10222/56323.

Council of Science Editors:

Martinez-Farina C. Investigations into the Biosynthesis, Derivatization, and Purification of Jadomycins. [Masters Thesis]. Dalhousie University; 2015. Available from: http://hdl.handle.net/10222/56323

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