Browsing by Author "Acevedo, Orlando"

Now showing items 1-15 of 15

8-Alkyl Adenines and Their Nucleoside Derivatives

Abouelghit, Maha (2011-07-28)

S-adenosylhomocysteine hydrolase has become an important target in the design of antiviral drugs. It is the only known enzyme in eukaryotes that is responsible for the catabolism of S-adenosylhomocysteine into adenosine ...

Applications of Mass spectrometry in natural product drug discovery for malaria: Targeting Plasmodium falciparum thioredoxin reductase

Munigunti, Ranjith (2013-04-23)

Malaria is considered to be the dominant cause of death in low income countries especially in Africa. Malaria caused by Plasmodium falciparum is a most lethal form of the disease because of its rapid spread and the development ...

Chemistry in silico: Organic Reactions, Ionic Liquids, Tautomerization

McCann, Billy (2013-04-22)

Computational chemistry is a collection of methods that seek to interpret and predict chemical phenomena. In this work, three distinct areas of chemistry are investigated: (1) the reactive pathways of UVA irradiated ...

A Computational Mechanistic Study of an Aza-Michael Addition and a Paal-Knorr Reaction

Li, Bin (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 ...

Crossroads and Terminations in Transuranium Chemistry

Bray, Travis (2008-08-15)

The focus of this dissertation is published results from my doctoral research at Auburn University, the scope of which is multifaceted. The first topic covers recent research devoted to developing a better understanding ...

Elucidation of Cyclophilin Inhibition through Free Energy Perturbation Simulations and the Development of Custom Ionic Liquid Force Fields

Somisetti, Venkata Sambasivarao (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 ...

Exploring intermolecular interactions through Coupled Cluster, Density Functional, and Multireference Symmetry-Adapted Perturbation Theories

Smith, Daniel (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 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

Armacost, Kira (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 Mechanism and Product Specificity of Protein Arginine Methyltransferase 1 and Drug Discovery for Diabetes and Malaria

Gathiaka, Symon (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 ...

Identifying the Role of His293 in Protein Arginine Methyltransferase 1 and Characterization of Agonists for Peroxisomal Proliferator Activating Receptors

Boykin, Brittany (2016-05-04)

This thesis presents two proteins of interest: (1) protein arginine methyltransferase 1 (PRMT1) and (2) peroxisome proliferator activated receptors (PPARs). The purpose of this thesis is to assess the intermolecular ...

QM/MM/MC Simulations for the Elucidation of Ionic Liquid Solvent Effects upon Organic Reactions

Allen, Caley (2013-04-30)

The research in this dissertation is focused on elucidating and understanding ionic liquid solvent effects on classical organic reactions. Ionic liquids are an exciting class of solvents that have attracted the attention ...

Sorption and Biodegradation of Pharmaceutical Compounds in Biological Wastewater Treatment Process

Yi, Taewoo (2007-12-15)

This study was performed to investigate the removal mechanisms of pharmaceutical compounds (PhACs) in biological treatment processes. The removal efficiencies and byproducts of three model compounds including 17a-ethinylestradiol ...

Synthesis and Applications of 2-Quinoxalinol Salens and Their Metal Complexes

Wu, Xianghong (2008-12-15)

Salen ligands have been of interest to a wide variety of chemists for several reasons. They have been investigated in large part due to their ease of preparation and their ability to form stable metal complexes. Derivatives ...

Synthesis and Modeling of Poly(L-lysine) Based Biomaterials for Regenerative Medicine

Eldessouki, Mohamed (2011-04-29)

The need for tissue engineered scaffolds is growing due to the shortage in organ donation, the immunoreactions to allotransplants, and the high cost associated with transplantation. This work focuses on the material selection ...

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

Cronin, Nicole (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. ...