Browsing Auburn Theses and Dissertations by Department "Chemistry and Biochemistry"
Now showing items 61-80 of 220
Electron Propagator Theory: Fourth Order Diagrams, Composite Approach and Application to Anions, Superhalides and Double–Rydberg Anions
(2019-07-19)
The Electron Propagator Theory is useful for calculating vertical electron detachment energies and Dyson orbitals of neutral molecules and anions. The Electron Propagator Theory is a second quantization method that can be ...
Electronic Structure Calculations of Weak Intermolecular Interactions
(2021-07-20)
This thesis focuses on a novel the application of Symmetry-Adapted
Perturbation Theory (SAPT), Functional-group SAPT (F-SAPT), and
F-SAPT difference analysis to
chiral self-recognition. In addition to these, a variety ...
Elucidating the flavin reductase mechanism in the alkanesulfonate monooxygenase system from Escherichia coli
(2006-12-15)
The two-component alkanesulfonate monooxygenase system from Escherichia coli is comprised of an FMN reductase (SsuE) and a monooxygenase enzyme (SsuD) that together catalyze the oxidation of alkanesulfonate to the corresponding ...
Elucidation of Cyclophilin Inhibition through Free Energy Perturbation Simulations and the Development of Custom Ionic Liquid Force Fields
(2011-07-27)
Cyclophilins (Cyp) are a family of cellular enzymes possessing peptidyl-prolyl isomerase activity which catalyze the cis-trans interconversion of proline-containing peptide bonds. The two most abundant family members, CypA ...
Emission Properties of Coordination Complexes: The Impact of Mixed Donors on f-Block Elements
(2021-04-16)
There is a growing need to understand the fundamental aspects of chemistry concerning f-elements. Whether it be through the use of softer donor systems to try and selectively coordinate actinide ions in solution which could ...
Enantioselective synthesis of 1,6-dihydropyridines with application to natural product synthesis; Racemic total synthesis of the fungal metabolite collybolide
(2023-08-09)
Azaheterocycles, a common feature of many bioactive natural products, are still challenging motifs to construct in an asymmetric fashion. Dihydropyridines are advantageous intermediates in the synthesis of such heterocycles, ...
Enantioselective synthesis of 1,6-dihydropyridines with application to natural product synthesis; Racemic total synthesis of the non-nitrogenous opioid collybolide
(2023-08-06)
Azaheterocycles, a common feature of many bioactive natural products, are still challenging motifs to construct in an asymmetric fashion. Dihydropyridines are advantageous intermediates in the synthesis of such heterocycles, ...
Enhancing Bioanalytical Assays with Photocleavable DNA Strands and Valve-Based Microfluidics
(2024-04-30)
The detection and quantification of biomarkers, especially in the early stages of diseases, play a crucial role in developing new therapeutics and increasing treatment effectiveness. Hence it is a vital part of advancing ...
Enhancing Expression of Recombinant Hemoproteins: Progress Toward Understanding Structure/Function and Therapeutic Application
(2006-08-15)
Nature has developed ways to control the essential need to activate oxygen. Hemoproteins perform this task using iron in a prosthetic group (e.g., iron-protoporphyrin-IX or heme). The environment surrounding the heme iron ...
Evaluation of Bacillus biocontrol potential through the lens of secondary metabolite diversity in genomic, enzymatic, and chemical space
(2022-08-04)
Global food security is under threat by plant-pathogenic oomycetes and fungi. The overuse and misuse of pesticides against such pathogens triggers fungicide resistance and long-term environmental contamination. This warrants ...
Evaluation of Enzymes in the Sulfur Metabolic Pathway of Mammals and Bacteria
(2018-11-14)
Sulfur-containing molecules are essential for all organisms. Mammals depend on the availability of amino acid methionine and cysteine, whereas bacteria rely on sulfite and cysteine. The research presented in this dissertation ...
Explorations and Applications of Novel Sensing Approaches –Wireless Sensing Systems
(2012-08-01)
The aim of this dissertation is to explore novel sensing approaches and their applications in the detection of alcohol, the investigation on reactions between antibodies and antigens, as well as the studies of visually ...
Exploring actinide chemistry: uranyl detection and thorium catalysis
(2017-04-21)
In a world where there is a strong need to improve our means of producing energy to sustain our ever expanding population with low green-house emissions, nuclear power offers sustainability and low greenhouse emissions, ...
Exploring intermolecular interactions through Coupled Cluster, Density Functional, and Multireference Symmetry-Adapted Perturbation Theories
(2015-12-08)
Intermolecular interactions are computed at successively lower levels of theory to establish the relative accuracy of each level. A set of 21 small molecules was first computed using the CCSDT(Q) level of theory to establish ...
Exploring Potential Energy Surfaces and Reaction Mechanisms of Inorganic Molecules by Computational Methods
(2005-12-15)
Various computational methods have been applied in order to explore potential energy surfaces (PES) and reaction mechanisms. Theoretical background and computational methods are introduced in chapter 1. Chapters 2-5 ...
Exploring sinefungin analogs as potential antiviral agents
(2005-08-15)
Sinefungin bears a strong structural resemblance to S-adenosylmethionine and S-adenosylhomocysteine and, therefore is one of the most potent inhibitors of viral mRNA methyl transferase. Besides antiviral activity, sinefungin ...
Exploring the Claisen Rearrangement and Aldol Reaction “on Water” and in Catalytic Antibodies using QM/MM Simulations and the Examination of Ligand Induced Conformational Changes in Alkanesulfonate Monooxygenase using Molecular Dynamics
(2013-04-22)
The “on water” environment, defined by the absence of water solubility of the reactants has been reported to provide increased rate accelerations, yields, and specificity for several types of organic reaction classes ...
Exploring the Functional Roles of π-helices and Flavin-Induced Oligomeric State Changes in Flavin Reductases of Two-Component Monooxygenase Systems
(2017-04-16)
Sulfur-containing biomolecules participate in various chemical and structural functions in enzymes. When sulfate is limiting, bacteria upregulate ssi enzymes to utilize organosulfonates as an alternative source. The ...
Exploring the Mechanism and Product Specificity of Protein Arginine Methyltransferase 1 and Drug Discovery for Diabetes and Malaria
(2015-05-07)
In this work, three main projects are studied: (1) the mechanism and product specificity of protein arginine methyltransferase 1 (PRMT1) (2) the design and development of agonists that target peroxisome proliferator activated ...
Exposing the Protein-Protein Interaction Sites and Probing the Flavin Transfer Mechanism in the Alkanesulfonate Monooxygenase System from Escherichia coli.
(2016-01-11)
Sulfur is an essential element for all living organisms. Bacteria acquire sulfur through a sulfur assimilation pathway, but under sulfur limiting conditions bacteria must acquire sulfur from alternative sources. These ...