Other Chemistry Commons^™

Exploring Computational Chemistry On Emerging Architectures, David Dewayne Jenkins

Doctoral Dissertations

Emerging architectures, such as next generation microprocessors, graphics processing units, and Intel MIC cards, are being used with increased popularity in high performance computing. Each of these architectures has advantages over previous generations of architectures including performance, programmability, and power efficiency. With the ever-increasing performance of these architectures, scientific computing applications are able to attack larger, more complicated problems. However, since applications perform differently on each of the architectures, it is difficult to determine the best tool for the job. This dissertation makes the following contributions to computer engineering and computational science. First, this work implements the computational chemistry variational …

The Effects Of Color Concentrates On The Rheology Of Tint Bases, Doug James Herrick

Master's Theses

ABSTRACT

THE EFFECTS OF COLOR CONCENTRATES ON THE RHEOLOGY OF TINT BASES

Douglas James Herrick

Waterborne coatings are formulated with a number of different ingredients; water, latex polymers, pigments, surfactants, dispersants, defoamers, biocides, coalescing aids, and rheology modifiers or thickeners. Rheology modifiers are necessary in order to improve the physical properties of the coating before, during, and after application to a substrate. There are two kinds of rheology modifiers used in waterborne coatings; associative thickeners and non-associative thickeners. Coatings formulated with associative thickeners are quite sensitive to coating variations; the slightest change in the formulation has profound effects on the …

Heme Binding And Transfer In The Isd Heme Scavenging Pathway Of Staphylococcus Aureus, Michael T. Tiedemann

Electronic Thesis and Dissertation Repository

The antibiotic resistant bacterium Staphylococcus aureus is a significant problem in hospitals and communities worldwide. Survival of the bacterium in the host is reliant on iron scavenging. Staphylococcus aureus has adopted specialized mechanisms for scavenging iron from the host. The cell wall and membrane-associated iron regulated surface determinant (Isd) proteins allow Staphylococcus aureus to scavenge iron from the heme in hemoglobin. There are nine Isd proteins (IsdH, IsdB, IsdA, IsdC, IsdE, IsdD, IsdF, IsdG and IsdI) located at different depths in the cell wall and membrane. Magnetic circular dichroism (MCD) spectroscopy and electrospray ionization mass spectrometry (ESI-MS) have been used …

Improving Analytical Utility Of Surface Enhanced Raman Spectroscopy Through Unique Lithographic Substrate Development, Sabrina Marie Wells

Doctoral Dissertations

Surface enhanced Raman spectroscopy (SERS) has the potential to be a useful analytical technique due to large signal enhancements. Unfortunately, SERS has several drawbacks, including a lack of reproducibility, which inhibits it from being a practical option. These large signals often arise from “hot spots” of extremely high enhancement on nanofeatured metallic substrates, the most common being comprised of aggregated silver colloid. It is difficult to reproducibly create these hot spots due to the randomness of the colloid substrates. However, through controlled substrate fabrication, many problems associated with SERS analysis can be overcome. Electron beam lithography (EBL) combined with reactive-ion …

Synthesis Of Novel Alkaline Earth Tosylate Complexes Through Donor Studies, Adam J. Brooks

Honors Capstone Projects - All

Salt metathesis has become a critical reaction pathway in organometallic chemistry; however, for alkaline earth metals this process is hindered by the need of highly pure and expensive metal iodides as starting materials. This contribution highlights recent attempts to identify inexpensive reagents for salt metathesis. Alkaline earth-tosylates can be prepared cost effectively using p-toluenesulfonic acid in one-pot reactions in water. The coordinated water molecules can be removed by gentle heating under vacuum. The anhydrous tosylates, however, have major solubility limitations as the result of extensive aggregation networks. The goal of this study was to increase the solubility of the tosylates …

Computational Studies Of The N2-H2 Interaction-Induced Dipole Moment, Hailey R. Bureau

Chancellor’s Honors Program Projects

No abstract provided.

Short-Term Associations Between Pm2.5, Black Carbon, Delta-C, And Cardiovascular Diseases In A Large Developing Megacity, Daniel Malashock

Legacy Theses & Dissertations (2009 - 2024)

Introduction: Association between ambient air pollution and cardiovascular disease (CVD) have been demonstrated by many epidemiological studies in developed countries, however few studies have been performed in developing countries of Asia.

An Application Of Camx Process Analysis Tools : Exploring Process Contributions To Extreme Ozone, Nitrogen Oxides And Sulfur Dioxide, David-Anthony Murray

Legacy Theses & Dissertations (2009 - 2024)

The University at Albany Air Quality Forecasting Modeling System (AQFMS) is a state-of-the-art model that generates reliable daily and "day-ahead" air quality forecasts for the Northeastern United States. The three major categories of processes which dictate regional air quality are production from emission sources, horizontal and vertical transport driven by the prevailing meteorology, and chemical transformations. The Advanced Research WRF (ARW) produces meteorological fields. The Sparse Matrix Operator for Kernel Emissions (SMOKE) processes available emission inventories for air quality modeling. The Comprehensive Air Quality Model with extension (CAMx) handles both chemical processes and the integration of ARW-WRF and SMOKE in …

Biosynthesis Of Marineosin, A Spiroaminal Undecylprodiginine Natural Product, Shaimaa Mohamed Salem

Dissertations and Theses

Marineosins A and B are two spiroaminal-ring containing tripyrrole compounds isolated from the marine actinomycete, Streptomyces CNQ-617, and were found to possess potent and selective cytotoxic activity against leukemia and melanoma. Marineosins belong to the prodiginines class of natural products, examples of which are undecylprodiginine and streptorubin B. Unlike marineosins, prodiginines structures are characterized by the presence of fully conjugated tripyrrole nucleus linked to an alkyl chain (that lacks any oxygen). Cyclic prodiginines arise from an oxidative cyclization of the alkyl chain onto the tripyrrole, a step catalyzed by Rieske-oxygenase like enzymes such as RedG. The biosynthesis of prodiginines is …

Understanding The Emission From Semiconductor Nanoparticles, Beth Ann Manhat

Dissertations and Theses

This dissertation describes the synthesis and characterization of fluorescent semiconductor nanoparticles (NPs) in order to optimize their biomedical utility for imaging and sensing applications. While both direct and indirect bandgap semiconductor NPs have been studied, control over their emission properties vary. Quantum confinement (QC), which primarily controls the emission wavelength of nanosized semiconductors, dictates that as the size of semiconductor NPs decrease, the magnitude of the bandgap increases, resulting in changes in the observed emission wavelength: smaller NPs have a larger bandgap, and thus a bluer emission. However, surface, interfacial, or shell defects can act as non-radiative or radiative recombination …

Design Of Novel Inhibitors For Infectious Diseases Using Structure-Based Drug Design: Virtual Screening, Homology Modeling And Molecular Dynamics, Divya Ramamoorthy

USF Tampa Graduate Theses and Dissertations

The main aim of the study in this thesis was to use structure-based protocols to design new drugs for enzymes, DXS and DXR in the non mevalonate pathway. Another aim of this study was to identify the dimer interface in E.coli FabH as an allosteric binding site for designing new class of anti-infective drugs. We have attempted to identify potential inhibitors for DXS by docking the NCI Diversity set compounds, compound libraries available from GSK-MMV and St. Jude's Children's research center. FabH dimer interface has been identified as a potential target using SiteMap, Alanine mutagenesis and docking studies.

The first …

Use And Development Of Computational Tools In Drug Discovery: From Small Molecules To Cyclic Peptides, Daniel Navarrete Santiago

USF Tampa Graduate Theses and Dissertations

The scope of this work focuses on computationally modeling compounds with protein structures. While the impetus of drug discovery is the innovation of new therapeutic molecules, it also involves distinguishing molecules that would not be an effective drug. This can be achieved by inventing new tools or by refining old tools. Virtual screening (VS, also called docking), the computational modeling of a molecule in a receptor structure, is a staple in predicting a molecule's affinity for an intended target. In our Virtual Target Screening system (also called inverse-docking), VS is used to find high-affinity targets, which can potentially explain absorption, …