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 30 for “"Homology modelling"”.
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Structure-function studies of human SLC36 amino acid transporters
… assays were used to test these predictions, and homology modelling then employed to gain a better understanding of the structure-function relationship of this transporter family. The results of both these areas of investigation are reported in this thesis. The orphan transporter hPAT4 was found …
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A COMPUTATIONAL STUDY ON BIOCHEMICAL REACTIONS OF SULFUR-CONTAINING COMPOUNDS
… 3D model of the human DNMT1-DNA complex from homology modelling and MD simulations. Chapter 4 presents a mechanistic study on the first two steps of the DNA methylation using the DFT method based on small model systems. Chapter 5 and Chapter 6 present a DFT study on H2S release from …
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The identification of novel cys-loop receptor genes in Dirofilaria immitis
… channel is responsive to cholinergic compounds. Homology modelling of homomeric channels highlights binding pocket residues which may interact with ligands. This research provides additional information on cys-loop receptors in parasitic nematodes crucial for understanding the action of potential …
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Systematic conformational search with constraint satisfaction
… experiments, but applications such as docking or homology modelling could also give rise to similar constraints. The molecule to be searched is partitioned into small subchains so that the set of possible conformations for the whole molecule may be constructed by merging the feasible conformations …
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A Bioinformatics Approach to Identifying Radical SAM (S-Adenosyl-L-Methionine) Enzymes
… possible functions through BLAST alignments and homology modelling. We also explore their distribution across the tree of life and determine how it is correlated with organism oxygen tolerances, because the core iron-sulfur cluster is oxygen sensitive. Trends in the abundances of radical SAM …
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The mechanism of action of the scorpion toxin, chlorotoxin, a bioinformatics approach
… therapeutic effects for glioma. In this study homology modelling was used to predict 3D models of chlorotoxin-like short toxins. Stereochemical quality estimation of 3D models was performed with QMEAN, Z-Score and Procheck server. ClusPro docking programme was used to dock 3D structures of …
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Isolation and partial characterization of three members of the GGR-1 family in the parasitic nematode Haemonchus contortus
… has not yet been identified. Additionally, homology modelling of Hco-LGC-39 and Hco-LGC-40 provided further insight into receptor ligand interactions, and helped to identify several residues that may be important for ligand binding. This partial characterization of unique receptor subunits …
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DeepARG+ - A Computational Pipeline for the Prediction of Antibiotic Resistance
… and machine learning-based DeepARG-LS, and homology modelling based Pairwise Comparative Modelling. We also use our model to detect novel ARGs from various environments including human-gut, soil, activated sludge and the influent samples collected from a waste water treatment plant. Results …
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Structural and Functional Characterization of Cyanoglobin: A Peripheral Membrane Hemoglobin in Nostoc commune UTEX 584 (Cyanobacteria)
… of structural models of cyanoglobin produced by homology modelling and hemoglobins with known crystal structures. Cyanoglobin coordinated oxygen and a variety of ligands with high rates of association, which explained the high oxygen affinity of cyanoglobin. Cyanoglobin possessed high rates of …
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Isolation, identification and characterisation of novel actinobacteria from Zambian hot-springs
… hydantoinase from a Bacillus species. Homology modelling revealed that the enzyme had the TIM barrel topology which is characteristic of hydantoinases. Amino acid residues predicted to be involved in the catalytic activity as well as substrate orientation were identified. The partially …
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Therapeutic Approaches to Insulin Resistance and Type 2 Diabetes
… 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 migration and …
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Structure and dynamics of Pseudomonas aeruginosa ICP
… CP cathepsin L than cathepsins H and B. Homology modelling of the PA-ICP-cathspin L interaction based on the crystal structure of the chgasin-cathpsin L complex shows that PA-ICP may inhibit the peptidases by blocking the enzyme’s active site and that the interactions between chagasin and …
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A phylogenetic study of ubiquitin conjugating enzymes and structural analysis of human UBE2J proteins
… and was shown to share approximately 70% homology to the known UBC PROSITE signature.<br/><br/>3) Using multiple sequence alignments the hitherto unknown PROSITE signature of the clinically important UBE2J family was identified. This PROSITE signature is very different from all other UBCs …
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Identification and structural bioinformatics of druggable proteins in schistosoma species
… out to increase iii their biological activities; homology modelling of the mutated AMPs using I-TASSER showed that they are identical to the parental AMPs. More so, results from molecular docking using PatchDock showed that these mutated AMPs are capable of interacting with the schistosome …
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Development of Models for the Action of Novel Anti-apoptotic Proteins using Gene Regulation, Pathway Analysis and Protein Structure Prediction
… Nine new variants of BCL2A1 were identified. Homology modelling was used to predict the three-dimensional structure of these functional variants. Network analysis and clustering identified five main sub-networks for BCL2A1 related to mitochondrial-mediated apoptosis, the inflammatory response …
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Investigation of Interaction between heat shock protein 70.14 (Hsp 70.14) and RBBP6 RING finger domain
… finger domain of RBBP6. In silico analysis using homology modelling and subsequent validation by Ramachandran plot revealed that modelled structures were of good quality. Molecular docking studies show a strong interaction between the two proteins with a high binding score (KD) of 16038. The …
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Bioprospecting novel hemicellulases from the gut microbiota of the common black slug (Arion ater)
… The protein structure was developed with the homology modelling tool hosted in I-Tasser. Candidate genes were PCR amplified and cloned into expression vectors for recombinant protein expression. Enzyme activity testing was achieved with suitable synthetic and natural substrates using purified …
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Characterizing the RNA Editing Specificityof ADAR Isoforms and Deaminase Domains In Vitro
… sites, while ADAR2- deaminase favored 5'U. From homology modelling of ADAR1 onto the ADAR2 crystal structure, this difference in editing specificity could be due to the ADAR1 protein having a weaker interaction with the orphan base of the RNA substrate. Characterization of full-length ADAR1-p110 …
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Three-dimensional structure of a type III glutamine synthetase by single particle reconstruction
… or were a consequence of partial staining. Homology modelling was also undertaken in an attempt to predict the structure of GlnA based on GSI, with a view to interpreting the low resolution EM structure. Due to the failures of state of the art algorithms in detecting the distant homologies …
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Elucidating TRPA1 Ion Channel Aberrations in Oesophageal Adenocarcinoma.
… approach including bioinformatics, molecular modelling, biophysics, network modelling, and molecular biology techniques. Work presented in this thesis identifies missense point mutations in TRPA1. The location of these mutations along the protein, reveals a mutation cluster in the …
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