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 16 of 16 for “"Ligand docking"”.
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Photosynthetische Reaktionszentren : Struktur- und Funktionsuntersuchungen mittels Infrarotspektroskopie und Ligand-Docking Rechnungen
… hat. <br>Schließlich wurden mit Hilfe von Ligand-Docking Rechnungen die Bindungsgeometrien und Freien Standardbindungsenthalpien einer Vielzahl von Chinonderivaten in der QB-Bindungstasche des Reaktionszentrums aus Rba. sphaeroides untersucht. Die Ergebnisse der Rechnungen zeigten, daß …
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Bakterielle photosynthetische Reaktionszentren : Struktur- und Funktionsuntersuchungen mittels Infrarotspektroskopie und Molecular Modelling
… FTIR-Differenzspektroskopie und theoretisch mit Ligand-Docking Rechnungen untersucht. <br> <br>Ausgehend von einem FTIR-Spektrometer wurden die Apparatur und die Methodik zur Messung lichtinduzierter FTIR-Differenzspektren bakterieller Reaktionszentren aufgebaut und die Differenzspektren von vier …
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Structural Determinants for Inhibitor Recognition by the Dopamine Transporter
… to some extent and could be further used for ligand docking and virtual screening.
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Structure and molecular recognition in riboswitches
… and are attractive systems for the study of RNA-ligand binding and RNA folding. The purine riboswitch was used as a model system for RNA-ligand docking. Published binding data was successfully reproduced in silico and compounds predicted to bind the riboswitch in a virtual screening were tested …
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Investigation into potential Dirofilaria immitis drug targets through rational anthelmintic synthesis and design
… was further evaluated using computer-based ligand docking on a homology model of the Hco-ACC-2 receptor
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Untersuchungen von Protein-Ligand-Wechselwirkungen mit Hilfe von Computersimulationen
Protein-Ligand-Wechselwirkungen sind wichtige Phänomene der <br>Biochemie und an einer Vielzahl von Prozessen beteiligt, so <br>z.B. am Metabolismus, der Immunabwehr und der hormonellen <br>Signalübertragung. Die Wechselwirkung von Enzymen mit <br>Inhibitoren bildet die Basis der Wirkung vieler …
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Algorithms for Derivative-Free Optimization
… solvers, including B&M, to the protein-ligand docking problem. Results show that B&M delivers satisfactory ligand conformations, even outperforming the state-of-the-art protein docking software AutoDock.
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Conformational and docking studies of Gonadotropin releasing hormone and its analogsby NMR spectroscopy and molecular modelling
… annealing were used in subsequent receptor-ligand docking studies. All the high affinity analogs were found to fit neatly into the binding pocket. Arg8 of GnRH formed several H-bonds with residues on the receptor. However, Gln8GnRH showed a poor fit and considerable repulsion between ligand …
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Understanding ligand binding, selectivity and functions on the G protein-coupled receptors: A molecular modeling approach
… computational approaches for understanding the ligand-receptor interactions, ligand selectivity and even receptor response upon ligand binding. The following dissertation examines the results from three different projects with varied objectives – i) structural modeling of human C-C chemokine …
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Therapeutic Approaches to Insulin Resistance and Type 2 Diabetes
… inferring the possibility of a native regulatory ligand. Homology modelling and ligand docking studies led to the identification of a novel compound that interacted with GPR21. Its effects offered the potential as an anti-diabetic therapy as it was found to regulate GPR21-induced macrophage …
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Computational Modeling of Rna-Small Molecule and Rna-Protein Interactions
… models in this dissertation to predict RNA-ligand interactions (Chapter 1) and RNA-protein interactions (Chapter 2).</p> <p>Targeting RNA has not garnered comparable interest as protein, and is restricted by lack of computational tools for structure-based drug design. To test the potential …
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Structure and Property of Polymers and Biopolymers from Molecular Dynamic Simulations
… Fc fragment have been investigated by protein-ligand docking, free energy calculation and MD simulations. It is the first time that glycan residues are found to be the binding pocket for small ligands. The novel binding pocket is different from the CBS binding site for protein A and protein G. …
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Functional discovery in the oxidative D-galacturonate assimilation pathway and development of the enzyme similarity web tool
… enzyme candidates for structural elucidation, ligand docking to identify potential substrates, in vitro biochemistry to test those predictions, and microbiology to test for the physiological role of activities identified in vitro. The approach just described is the general approach taken, but …
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Insights into dynamics of membrane transporters from computational techniques
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2024-05-01
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Detection and analysis of binding sites and protein-ligand interactions
Detection and analysis of protein-ligand binding sites is an important area of research in drug discovery. The FTMap web server is an established computational method for detection of binding hot spots, or regions on the protein surface that contribute disproportionately to the ligand binding free …
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
… roughly be classified into structure-based and ligand-based approaches. Structure-based methods utilize a solved structure of the design target, protein or DNA, usually obtained by X-ray or NMR methods to design or improve compounds with activity against the target. Ligand-based methods use …