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A Computational Mechanistic Study of an Aza-Michael Addition and a Paal-Knorr Reaction
(2015-01-13)
Computational chemistry is a rapid growing branch of chemistry that seeks to interpret chemical problems and predict chemical phenomena using mathematical approximations and computer programs. In the present work, we ...
Bipolar Electrochemistry: Chemical Analysis Based on Electrochemiluminescence and Surface Enhanced Raman Spectroscopy
(2015-07-24)
Bipolar electrochemistry has a variety of applications ranging from chemical analysis, material modification and synthesis, to generate motions, etc, and it is also a very simple, cheap, useful technology. The main goal ...
The Design, Synthesis and Application of Redox-Responsive MRI Contrast Agents
(2015-07-29)
Reactive oxygen species (ROSs), such as hydroxyl radicals, superoxide anions and hydrogen peroxide, are side products of aerobic respiration. Although ROSs regulate several physiological processes, they have been implicated ...
Allylic Oxidation of Steroidal Compounds Using Vanadyl Acetylacetonate and Tert-butyl Hydroperoxide
(2015-07-29)
Allylic oxidation is an important reaction in steroid chemistry. Previously reported methods have various limits which do not apply when using vanadyl acetylacetonate and tert-butyl hydroperoxide. These limits include ...
Using Molecular Dynamics to Examine the Effect of a Novel L505H Mutation on Drug-Resistant B-Raf-V600E and to Understanding the Mechanistic Role of the Mobile Loop Region in Alkanesulfonate Monooxygenase
(2015-12-10)
Two main projects were studied in this work: 1) the effect of type I and type II inhibitors on B-Raf V600E and the B-Raf V600E-L505H mutations 2) the mechanistic role of the mobile loop in SsuD in alkanesulfonate monooxygenase. ...
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 ...
A microsecond time-resolved spectroscopic study of laser induced plasmas and their interaction with solid materials
(2015-07-28)
Photon-material interactions are driven by fast chemical and physical phenomena. With enough incident energy, photons are capable of inducing photoionization processes converting the solid material to a plasma. The highly ...
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 ...