Now showing items 4931-4940 of 5094
SMARTS Approach to Chemical Data Mining and Physicochemical Property Prediction.
(2009)
The calculation of physicochemical and biological properties is essential in order to facilitate modern drug discovery. Chemical spaces dimensionalized by these descriptors have been used to scaffold-hop in order to discover ...
Pharmaceutical Cocrystal Eutectic Analysis: Study of Thermodynamic Stability, Solubility, and Phase Behavior
(2010)
Cocrystals are an emerging solid-state form to change physicochemical and biopharmaceutical drug properties. This dissertation focuses on the thermodynamic stability and solubility of pharmaceutical cocrystals. Specifically, ...
Design and Characterization of a Multi-Vapor Preconcentrator for a Micro-Scale Gas Chromatograph.
(2009)
This dissertation addresses several elements critical to the design and implementation of adsorbent-packed micro-scale preconcentrator/focuser (PCF) intended for integration into a microfabricated gas chromatograph (GC). ...
Development of Asymmetric Sulfoxidation Catalysts Based on Functional Models for Vanadium-Dependent Haloperoxidases.
(2009)
Vanadium dependent haloperoxidases (VHPO) are a novel class of peroxidase enzymes that utilize H2O2 to perform the two electron oxidation of nucleophilic substrates. Two important questions remained regarding the mechanism ...
Structural Investigation of Helical Intermediates in the Misfolding Pathway of Amyloid Peptides Associated With Type II Diabetes and HIV.
(2011)
A variety of aging related diseases including Alzheimer’s, Type II diabetes, Huntington’s, Parkinson’s, and Creutzfeldt-Jakob are characterized by the formation of abnormal proteinaceous deposits. These deposits, known as ...
Nickel-Mediated Carbon-Heteroatom Bond Formation and Efforts Towards High-Oxidation State Nickel Complexes.
(2011)
The formation of carbon-heteroatom bonds via reductive elimination from late transition metals is a topic that has recently garnered great interest in the field of organometallic chemistry. The Sanford lab has done a great ...
Correlating Surface and Buried Interfacial Structures to Polymer Adhesion.
(2010)
Robust adhesion of polymers is necessary for applications in many industries; however, adhesion is poorly understood on a molecular level. Here, a surface and interface-sensitive nonlinear optical technique, sum frequency ...
Calculation of Time Correlation Functions and Rate Constants in Liquid Solutions.
(2010)
In this thesis, we have used the time correlation formalism (TCF) to calculate
the rates of dynamic processes in liquid solutions. This formalism allows us to cal-
culate of dynamic properties with time scales that are ...
Improving Practicality and Scope of Nickel-Catalyzed Coupling Reactions.
(2012)
Efficient organic synthesis in medicinal chemistry and in complex molecule preparation often requires expedient and inexpensive processes. Nickel-catalyzed reductive coupling reactions from our group fulfill these ...
Applications of 2DIR on Solution Dynamics and Reaction Chemistry.
(2011)
Two-dimensional infrared (2DIR) spectroscopy provides a powerful framework
with which to study equilibrium solvation dynamics and non-equilibrium reaction
solvation by directly providing the frequency-frequency correlation ...