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 9 of 9 for “"molecular docking simulations"”.
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Automated Ligand Design in Simulated Molecular Docking - Optimising ligand binding affinity through the application of deep Q-learning to docking simulations
… state-of-the-art deep reinforcement learning molecular modification algorithms and, through the integration of molecular docking simulations, apply them to automatically design novel antagonists for the adenosine triphosphate binding site of Plasmodium falciparum phosphatidylinositol 4-kinase, …
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Identifying a Target Protein and Ligands for Autoimmune Disorders
… was reconstructed through multiple protein docking techniques. The heteroprotein complex was profiled using 3D macromolecular visualization software and binding cavities within HIF-1 were calculated. Molecular docking simulations were run on the binding cavities of HIF-1in complex with …
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Enzymatic Characterization of N-Acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside Deacetylase (MshB)
… by stabilizing the oxyanion intermediate. Molecular docking simulations suggest that the GlcNAc moiety on GlcNAc-Ins is stabilized by hydrogen bonding interactions with active site residues, while a hydrophobic stacking interaction between the inositol ring and Met98 also appears to …
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Conceptual Framework and Methodology for Analysing Previous Molecular Docking Results
… drug discovery relies on in-silico computational simulations such as molecular docking. Molecular docking models biochemical interactions to predict where and how two molecules would bind. The results of large-scale molecular docking simulations can provide valuable insight into the relationship …
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Recombinant Proteins for Biomedical Applications
… we focus on the use of recombinant proteins as molecular recognition motifs, wound healing biomaterials, and agents for cell cycle pathway elucidation are discussed. The author's primary project is described in chapters 2 and 3, and is focused on designed leucine-rich repeat proteins which offer …
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Engineering protein self-assembly for biosensing applications
… sensing platform by creating coating materials. Molecular docking simulations were performed to understand the binding interactions between NasS and nitrite, guiding the introduction of mutations to enhance sensitivity. Additionally, structural modeling identified promising mutations to further …
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Structure Activity Relationship Studies on Isoform Selective Sphingosine Kinase Inhibitors
… Ki = 0.61 μM, >16-fold hSphK2 selective). Molecular modeling studies with hSphK2 indicate that the extended aromatic group is able to participate in π-π stacking interactions with Phe548. In silico docking studies indicate that a guanidine hydrogen bond to Asp211 is key for SphK2 …
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An investigation on role of the ATP-binding cassette B5 (ABCB5) transporter as potential mediator of melanoma resistance to BRAF inhibition
… indirectly through an in-silico approach using molecular docking simulations (Chapter 3 and 4), and directly through in vitro experiments using an ABCB5 overexpressing melanoma BRAFV600 cell line (Chapter 5). In Chapter 3, a full-length ABCB5 model was generated, based on mouse ATP-binding …
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On the aberrant nature of tau protein: biophysical approaches to characterise and target aggregation in neurodegeneration
… of microtubules, which are critical for molecular shuttling and axonal growth, underscores the significance of tau in cellular health. Although the protein is central to many fundamental processes, tau is also heavily implicated in the onset and spread of neurodegenerative conditions, …