Physical Sciences and Mathematics Commons^™

Electronic Structure Based Classification Of Neurotransmitters And Related Drugs, Amrita Jha

Theses and Dissertations

A fundamental understanding of the relationship between structure and activity of neurotransmitters in the human brain is of vital importance for the design targeted drugs. Using density functional theory and hybrid exchange correlation energy functionals we have studied the structure-activity-relationships of some important neurotransmitters and selected drugs by calculating their absolute hardness (η) and absolute electronegativity (χ). A plot of the η- χ diagram allowed us to assign them into three distinct groups, namely, (i) Acetylcholine analogs (positively charged structure), (ii) GABA analogs (zwitterionic structures) and (iii) monoamines. The results suggest that brain stem is chemically soft because of distribution …

Ribosomal Synthesis Of N-Methylated Peptides, Sara Ahadi

Theses and Dissertations

Natural peptide products isolated from various organisms often contain N-methylated backbones. Such a modification of backbone of the peptide changes its conformational rigidity. This modification improves the biological properties of the peptide, such as improved target affinity, proteolytic stability or membrane permeability. Therefore synthesis of N-methylated peptide libraries is valuable in screening for drug-like peptides suitable for therapeutic uses. Protein synthesis using recombinant elements (PURE) and Flexizyme were used in order to reassign specific codons to N-methyl amino acids. mRNA-dependent translation system enable us to make our desired peptides with N-methyl amino acids. This technology is a convenient tool for …

Adsorption Studies By Pulsed Streaming Potentials In Microfluidic Channels, Thutrang Nguyen

Theses and Dissertations

In this work, an instrument for measuring pulsed streaming potentials was constructed and optimized for analytical and teaching applications. This thesis is divided in three chapters, the first one deals with the construction of the instrument, the second describes a microfluidic experiment designed for undergraduate and high school students using this instrument, and the third one shows an application of pulsed streaming potential measurements in the detection of heparin. Streaming potential is the electric field generated when a liquid is forced to flow by a pressure gradient through a channel or other stationary charged surfaces.1,2 These measurements were done in …

Synthesis, Functionalization And Characterization Of Dual Mode Nanoparticles For Biomedical Applications, Farah Radwan

Theses and Dissertations

Three different approaches were used to prepare dual mode nanoparticles using a previously described reverse micelle technique. Superparamagnetic Fe@FeOx core shell nanoparticles were chosen to be the magnetic component for all three dual mode systems. In the first type of particles, 2- amino-1,3- propane diol (APD) was used as a functionalization ligand to stabilize the surface of the particles and its functional amino group also provided a binding site for the attachment of a fluorescent probe. The TEM analysis showed that the APD coated particles have a size range of 8-13 nm while XPS and MALDI measurements confirmed the presence …

Core-Shell Nanoparticles: Synthesis, Design, And Characterization, Kyler Carroll

Theses and Dissertations

The design of core/shell nanoparticles is of great interest for a wide range of applications. The primary focus of this dissertation is on the design and optimization of two synthetic routes. The first one is an aqueous reduction method using sodium borohydride and sodium citrate. This method was extended to design two types of core/shell nanoparticles, both of which have many applications in bio-sensing, magnetic resonance imaging, and magnetically guided SERS for the identification of environmental threats. The first, Fe/Ag core/shell nanoparticles were designed using a novel one-pot method by varying the AgNO₃ addition time in the system. For …

Impact Of Nickel Doping On Hydrogen Storage In Porous Metal-Organic Frameworks, Tanushree Banerjee

Theses and Dissertations

A supply of clean, carbon neutral and sustainable energy is the most scientific and technical challenge that humanity is facing in the 21st century. Though there is enough fossil fuels available for a few centuries, their use would increase the level of CO2 in the atmosphere. This would lead to global warming and may pose serious threats such as rising of sea level, change in hydrological cycle, etc. Hence there is a need for an alternative source of fuel that is clean and sustainable. Among the many resources considered as an alternative power source, hydrogen is considered one of the …

Mechanistic Studies On The Electrochemistry Of Proton Coupled Electron Transfer And The Influence Of Hydrogen Bonding, Timothy Alligrant

Theses and Dissertations

This research has investigated proton-coupled electron transfer (PCET) of quinone/hydroquinone and other simple organic PCET species for the purpose of furthering the knowledge of the thermodynamic and kinetic effects due to reduction and oxidation of such systems. Each of these systems were studied involving the addition of various acid/base chemistries to influence the thermodynamics and kinetics upon electron transfer. It is the expectation that the advancement of the knowledge of acid/base catalysis in electrochemistry gleaned from these studies might be applied in fuel cell research, chemical synthesis, the study of enzymes within biological systems or to simply advance the knowledge …

Characterization Of Stabilized Palladium Nanocatalysts, Meghann Broderick

Theses and Dissertations

Metal nanoparticles have received much interest for their application in catalysis due to high surface-to-volume ratios resulting in more available active sites. Ideally these catalysts are heterogeneous and allow for facile separation from the catalytic reaction mixture making them ideal for industrial application. Dispersed metal nanoparticles are explored due to their high reactivity in solution and are stabilized by surfactants and polymers. However, it is difficult to determine whether or not a catalyst is truly heterogeneous as a certain degree of leaching from the metal nanoparticle is inevitable. Determining the mechanisms involved in nanocatalysis is also a challenge. In this …

Density Functional Studies Of The Stability Of Clusters, Penee Clayborne

Theses and Dissertations

Theoretical studies using the Kohn-Sham density functional formalism have been carried out to identify and investigate the stability of a variety of atomic clusters for their use in cluster assembled materials. The stable behavior found in a cluster system provides a way to classify inorganic clusters. The clusters in this study can be categorized in one of the following, jellium, all-metal aromatic, Zintl analogue or as a covalent metal-carbide. By understanding the electronic structure and ultimately the stable nature of a cluster first, it is proposed one can construct assemblies based on the stable cluster. The methodology presented is a …

Electrodeposited Silica Thin Films, Debbie Campbell-Rance

Theses and Dissertations

Sol-gel derived silica thin film synthesis has gained prominence because of the mild processing conditions and widespread understanding of the chemistry of the process. Traditionally, silicate films are prepared by spin- and dip-coating but these materials lack the desired porosity for sensing, separations and catalysis applications. Electrochemical deposition was proposed to improve the porosity of silicate films. The main aims of this work were threefold. First we wanted to elucidate what parameters influenced film formation during electrodeposition. Then we wanted to understand how these parameters affected the morphology of the materials prepared. These films were characterized by profilometry, AFM, and …

Electrospray Ionization Mass Spectrometry For The Characterization Of Covalent And Noncovalent Polynuclear Platinum Compounds Interacting With Bio-Molecules, John Mangrum

Theses and Dissertations

Polynuclear platinum compounds represent a new class of potential platinum anticancer therapeutics. Derived from the most widely used platinum anticancer drug, cisplatin, these novel compounds are distinct in their interactions with bio-molecules. The effectiveness of platinum anticancer agents is influenced by three pharmacological factors: (i) their resistance to deactivating sulfur nucleophiles, (ii) the ability to gain cellular entry and efficient cellular uptake, and (iii) the ability to form stable and specific complexes with DNA. BBR 3464, the first multinuclear platinum compound to reach phase II clinical trials, has created a new approach to cancer drug design. Large, highly charged platinum …

Contact Angle Of A Nano-Drop On A Heterogeneous Surface, John Ritchie

Theses and Dissertations

CONTACT ANGLE OF A NANO-DROP ON A HETEROGENEOUS SURFACE By John Andre Ritchie, Master of Science A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science at Virginia Commonwealth University Virginia Commonwealth University, 2010 Major Director: Dr. Alenka Luzar, Professor of Chemistry

We examine the relation between contact angle of a nanodrop of water and the location of surface-water interaction energy at the perimeter and beneath the drop. Young’s equations gives the relationship between surface tension, at the three phase solid liquid vapor interface, and contact angle on a homogeneous surface. Cassie and Baxter …

Modeling Hydrophobic Effects At Different Lengthscales, Jihang Wang

Theses and Dissertations

Understanding hydrophobic effects at different length scales is relevant to many complex and poorly understood everyday phenomena in materials science and biology. In this thesis, a variety of theory/computational methods in statistical physics and statistical mechanics are used to address three separated, but interconnected problems: (1) How solvation free energy scales with a partical size that is charged? This problem has never been attempted to solve before despite its immense importance in colloidal and protein solutions (J. Wang, D. Bratko, K. Leung and A. Luzar, Hydrophobic hydration at different length-scales: manipulating the crossover by charges, to be submitted to J. …