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  • Towards the Routine Computational Investigation of Complex Organocatalysis and Reaction Processes

    Creator:
    Ogba, O. Maduka
    Abstract:
    In this Dissertation, the mechanism and stereomechanics of complex organocatalysis and reaction processes are disclosed. The technologies and protocols currently being developed and utilized to efficiently investigate these systems using theory are highlighted. A detailed computational study of peptide-catalyzed acylations is disclosed. In particular, the magnitude of all possible non-bonding...
    Resource Type:
    Dissertation
    Full Text:
    ..................................................................................... 52 4.3.2 Theory Benchmark Against Crystal Structure ........................................ 52

  • Steps toward structure-assisted drug design

    Creator:
    Watts, K. Shawn
    Abstract:
    The three dimensional structure of both a ligand and its cognate receptor are required for the success of structure-assisted drug design. This thesis reports the crystal structure of hectochlorin, a small, bioactive molecule, and the steps toward determining the crystal structure of an RNA molecule that is an attractive target...
    Resource Type:
    Masters Thesis
    Full Text:
    structure-activity relationships becomes more tantalizing. The paradigm of structural biology dictates that

  • Biologically active metabolites from marine microorganisms : methods to identify drug leads and chemical signals

    Creator:
    Vining, Oliver B.
    Abstract:
    Microbial natural products represent a massive repository of unique chemical scaffolds with corresponding diverse biological functions. However, in the past decade the development of natural products into new therapeutics has dwindled, in part due to the challenges posed by high rediscovery rates and low throughput associated with classical bioassay-guided fractionation...
    Resource Type:
    Dissertation
    Full Text:
    activity. Cancer cell toxicity was determined in Dr. Jane Ishmael’s laboratory at Oregon State University

  • Effects of small molecule ligands on the conformational dynamics of the Farnesoid X Receptor ligand binding domain (FXR-LBD)

    Creator:
    Yang, Liping
    Abstract:
    The Farnesoid X Receptor (FXR) is a member of the nuclear receptor superfamily of transcription factors that plays a key role in the regulation of bile acids, lipid and glucose metabolisms. The regulative function of FXR is governed by conformational changes of the ligand binding domain (LBD) upon ligand binding....
    Resource Type:
    Dissertation
    Full Text:
    , structure activity relationship efforts are hampered by the limited structural information that is at

  • Biophysical analyses of peroxiredoxins and a partner reductase

    Creator:
    Hall, Andrea Renée
    Abstract:
    Peroxiredoxins (Prxs) are dominant peroxide-reducing enzymes with two important roles: they protect all organisms from oxidative damage induced by peroxides, and in eukaryotes, they participate in hydrogen peroxide signaling pathways. This dissertation presents studies aimed at the biophysical characterization of select Prxs and a Prx reductase to elucidate their structure-function...
    Resource Type:
    Dissertation
    Full Text:
    protein structure and dynamics are fundamental components for building our understanding of biochemistry

  • Structure-property relationships of layered oxypnictides

    Creator:
    Muir, Sean W.
    Abstract:
    Investigating the structure-property relationships of solid state materials can help improve many of the materials we use each day in life. It can also lead to the discovery of materials with interesting and unforeseen properties. In this work the structure property relationships of newly discovered layered oxypnictide phases are presented...
    Resource Type:
    Dissertation
    Full Text:
    degree of Doctor of Philosophy in Chemistry presented on April 17, 2012. Title: Structure-property

  • A quantitative structure activity relationships study of antiinfectives based on the nalidixic acid structure

    Creator:
    Yu, Yupei
    Abstract:
    Nalidixic acid and its derivatives act through inhibition of bacterial DNA gyrase activity. Recently there have been a series of papers reporting the antibacterial activity against three different types of bacteria (S. aureus, E. coli and P. aeruginosa) by a series of 1,4-dihydro-4-oxoquinoline (or 1,8-naphthyridine) 3-carboxylic acids. Consistent biological data...
    Resource Type:
    Masters Thesis
    Full Text:
    antibacterial agents. The two most frequently used models in quantitative structure activity relationship are

  • Synthesis and investigation of layered oxides with honeycomb ordering

    Creator:
    Schmidt, Whitney L.
    Abstract:
    Synthesis and discovery lies at the core of every field in chemistry. The investigation of the structure-property relationships in compounds known or new is the fundamental purpose of solid state chemistry. Mixing related solid state compounds to form solid solutions can lead to exciting new and/or unexpected properties. Layered compounds...
    Resource Type:
    Dissertation
    Full Text:
    coordination environment that an element can exist in. The relationship between structure and properties

  • Structure-property relationships of YbFe₂O₄-type layered transition metal oxides

    Creator:
    Grajczyk, Rosa
    Abstract:
    The structure–property relationships of solid solutions within the YbFe₂O₄ family of compounds have been studied in relation to their optical, dielectric and magnetic properties. This family of compounds is of recent interest because of the trigonal bipyramid coordination that is rarely observed in transition metal oxides. The systematic study of...
    Resource Type:
    Dissertation
    Full Text:
    Structure–Property Relationships of YbFe2O4–Type Layered

  • Base specific binding of copper (II) to Z-DNA : 1.3 A single crystal structure of d(m⁵CGUAm⁵CG) soaked with CuCl₂

    Creator:
    Geierstanger, Bernhard H.
    Resource Type:
    Masters Thesis
    Full Text:
    single crystal structure of d(m⁵CGUAm⁵CG) soaked with CuCl₂ AN ABSTRACT OF THE THESIS OF Bernhard H