Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 93 for “"Molecular modelling"”.
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Molecular modelling of Androglobin
… an IQ binding motif. Here we will explore the molecular structure of Adgb. This will be achieved by first exposing the sequence to disorder prediction algorithms with the aims of identifying intrinsically disordered regions (IDRs), that may not only add noise when subjecting the sequence to …
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Molecular modelling of polymeric glasses
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1985.
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Computerized molecular modelling using satellite graphics facilities.
Massachusetts Institute of Technology. Dept. of Electrical Engineering. Thesis. 1969. M.S.
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Multiscale Molecular Modelling and Advanced Simulations of Dynamic Supramolecular Systems
L'abstract è presente nell'allegato / the abstract is in the attachment
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Bakterielle photosynthetische Reaktionszentren : Struktur- und Funktionsuntersuchungen mittels Infrarotspektroskopie und Molecular Modelling
In dieser Arbeit wurde der Bindungsmodus verschiedener methylsubstituierter 1,4-Naphthochinonderivate in der QA-Bindungstasche des bakteriellen Reaktionszentrums aus Rhodobacter sphaeroides experimentell mittels lichtinduzierter FTIR-Differenzspektroskopie und theoretisch mit Ligand-Docking …
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Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens
… of Streptococcus pneumoniae is conducted using Molecular Modelling methods. S.pneumoniae causes invasive pneumococcal disease (IPD), a leading cause of death in children under five. The serotypes in group 6 are amongst the most common of IPD causing serotypes. We performed structural …
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Electrochemical and molecular modelling studies to assess the photoreactive properties of Efavirenz
Submitted in fulfillment of the requirements of the degree of Master of Applied Science in Chemistry, Durban University of Technology, Durban, South Africa, 2022.
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Synthetic, structural and molecular modelling studies of organoiron complexes of catalytic importance
The synthesis and characterization of a series of new alkyl dicarbonyl pentaznethylcyclopentadienyl iron compounds, [(η⁵-C₅(CH₃)₅)Fe(CO)₂R], is the starting point for an investigation of these compounds and their relevance as models for catalytic reactions. The compounds have been synthesized by …
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Molecular modelling assisted design and synthesis of cyclothialidine derivatives as DNA gyrase inhibitors
Since cyclothialidine was discovered as the most active DNA gyrase inhibitor in 1994, enormous efforts have been devoted to make it into a commercial medicine by a number of pharmaceutical companies and research groups worldwide. However, no serious breakthrough has been made up to now. An …
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Lead optimisation of dehydroemetine as an antimalarial option through drug repositioning and molecular modelling
… synthetic analogues. This study focuses on using molecular modelling tools to predict activities of the two isomers of dehydroemetine, a synthetic analogue of emetine developed in the 1960s by Roche. Studies conducted in the mid-20th century found dehydroemetine to be less toxic than emetine; …
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Advancing Molecular-Field Coupled Nanocomputing actualization: Unifying device fabrication, molecular modelling, and integration strategies
L'abstract è presente nell'allegato / the abstract is in the attachment
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Molecular Modelling und Chiralität: Aufklärung der absoluten Konfiguration von Natur- und Wirkstoffen mit ungewöhnlichem Circular-Dichroismus
Der Einsatz von computerchemischen Verfahren zur Vorhersage, Bestätigung oder Erklärung von Moleküleigenschaften hat sich zu einem Wissenschaftszweig innerhalb der Chemie entwickelt, der sowohl im universitären Umfeld als auch in der Industrie eine unverzichtbare Rolle einnimmt. So hat die in …
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Conformational and docking studies of Gonadotropin releasing hormone and its analogsby NMR spectroscopy and molecular modelling
Gonadotropin releasing hormone (GnRH) is a decapeptide with blocked amino and carboxy termini and plays a central role in reproduction. Mammalian GnRH has a positively charged Arg8 residue and binds to the mammalian receptor with high affinity. However, the neutral analog Cln8GnRH has very low …
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Mechanistic Understanding of Co-crystal solubility and dissolution by using a combination of Experimental and Molecular Modelling Techniques
… by understanding the mechanism of dissolution at molecular level of Flufenamic acid and Carbamazepine co-crystals in the presence of polymers. This study has been separated into four sections: (1) Formation of pharmaceutical co-crystals: Three pharmaceutical co-crystals of poorly water soluble …
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An NMR and molecular modelling study on the solution conformation of Heparan Sulphate: new insights into the relationship between structure and function
… sufficient quantity to permit a detailed NMR and molecular modelling based analysis of their three dimensional structure. The primary sequence of one HS derived oligosaccharide has never previously been published. Studies on all oligosaccharides and their chemically de-2-O-sulphated derivatives …
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Structural characterisation of the solution and membrane-associated conformations of human little gastrin and its bioactive fragments by NMR spectroscopy and molecular modelling
The solution studies aimed to determine the conformations of a series of DMSO solubilised gastrin peptides, G-4, [ß-Ala ¹] G-5 and G-17, so as to establish how the configurations of the biologically relevant sequence were related to each other, and to resolve whether they adopted preferred and …
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Targeting the p53/MDM2 protein-protein interaction
… Herein we describe the synthesis, molecular modelling, physical characterisation and biological testing of novel inhibitors of the p53/MDM2 protein-protein interaction based on the natural product chlorofusin. The first focus is a combinatorial library generated in the Searcey …
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Cloning, expression, and characterization of lactic acid bacteria recombinant prolidases
… prolidase. The mass spectroscopic result and the molecular modelling suggested a 80 kDa homodimer with two metal cations at the catalytic centre of the prolidase. The optimum temperature was 50 ºC and showed more than 50% activities between 40 and 55 ºC. The enzyme was most stable at 30 ºC and …
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Etude expérimentale du peptide oblique de l’α-synucléine
… four different proteins have been shown up by molecular modelling. Tilted peptides could be responsible for the neurotoxic effect of these proteins. Thanks to their fusogenic properties, they could interact directly with the membrane leading to cell death. Tilted peptides could also be involved …
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The application of ion mobility mass spectrometry to molecules of pharmaceutical significance
… of charge location sites and chemical structure. Molecular modelling was conducted to determine the energy minimised/geometry optimised structures and charge distribution of the protonated molecules studied. The geometry and charge distribution data were utilised in subsequent ion mobility …
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