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 567 for “"Docking"”.
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Enhancing protein-protein docking by new approaches to protein flexibility and scoring of docking hypotheses
… von biologischen Funktionen können Proteindockingverfahren angewandt werden. Die Simulation der Interaktion von Proteinen ermöglicht einen Einblick in die Mechanismen dieser Funktionen. Viele Dockingansätze modellieren Proteine als feste Körper. Proteine sind jedoch flexibel. Besonders …
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Improving Posing and Ranking of Molecular Docking
Molecular docking is a computational tool commonly applied in drug discovery projects and fundamental biological studies of protein-ligand interactions. Traditionally, molecular docking is used to address one of three following questions: (i) given a ligand molecule and a protein receptor, predict …
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Improving protein docking with binding site prediction
… of interface residues can also guide the docking process to build the structural model of protein-protein complexes. This dissertation focuses on developing computational approaches for protein-ligand and protein-protein binding site prediction and applying these predictions to improve …
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Enhancing Molecular Docking with Deep Q-Networks
… métodos más utilizados en el VS es el llamado Docking Molecular, o simplemente abreviado como Docking (en español, Acoplamiento Molecular). El objetivo de este método es resolver el problema de las Interacciones Proteína-Ligando (PLDP) o Docking. Dicho de otro modo, se trata de predecir las …
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Molecular Docking With Haptic Guidance and Path Planning
Molecular docking drives many important biological processes including immune system recognition and cellular signalling. Molecular docking occurs when molecules interact and form complexes. Predicting how specific molecules dock with each other using computational methods has several applications …
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Improving Protein Docking Using Efficient Sustainable Evolutionary Algorithm
<p>AutoDock is a widely used automated protein docking program in structure-based drug-design. Different search algorithms, such as Simulated Annealing, traditional Genetic Algorithm and Lamarckian Genetic Algorithm are used in AutoDock. However, the docking performance of these algorithms is still …
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DOCKGROUND Protein Docking Benchmark Sets and Assessment Resource
… and protein-RNA structures is macromolecular docking. In order to train and verify the effectiveness of docking methods, high quality datasets and benchmarking tools are needed. This work provides such datasets, and a tool for benchmarking protein docking methods. The datasets are the …
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Optimal docking to tumbling objects with uncertain properties
… likely require proximity operations and soft docking between two or more satellites. These operations can be complicated by the presence of several challenges, including 1) flexible dynamics, 2) impending collision with other proximity objects, 3) uncooperative satellites, 4) tumbling …
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B-Cell Epitope Prediction for Improved Antibody Docking
… an antibody-target complex, otherwise known as docking, is an important tool in drug design, providing valuable insights such as ways to increase antibody potency or methods to limit the likelihood of a mutational escape. State of the art models of antibody docking treat the task as a regression …
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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
… 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, an enzyme essential to the malaria parasite's development within an …
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APPLICATION OF FORMAL SAFETY ASSESSMENT FOR DRY DOCKING EVOLUTION
… the rules, guidelines and regulations related to docking a ship in floating-graving yards. Historical failure data analysis is carried out to identify associated components, equipment and the area of defects related to ship docking evolution problems. The current status of ship docking evolution …
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Drug Repurposing for COVID-19 Using Molecular Docking Tools
… success. In this study, we compare the molecular docking results of FDA-approved drugs from the ZINC database against the molecules with positive experimental results. AutoDock Vina was used to dock the molecules against the SARS-CoV-2 spike receptor bound to the ACE2 receptor (6M0J). Results were …
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Graphics processing unit accelerated coarse-grained protein-protein docking
… the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte-Carlo (REMC) method. Our highly parallel implementation vastly increases the size- and time scales accessible to molecular simulation. We describe in detail the complex process of migrating the …
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Evaluation of Universal Docking Solutions for Autonomous Underwater Vehicles
… Underwater Vehicles (AUVs) need effective docking and charging stations to extend their mission durations. However, diverse AUV designs challenge the universal compatibility of docking stations. This study provides a framework for understanding what makes a docking station universal and …
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Accurate Docking is Achieved by Decoupling Systematic Sampling from Scoring
… focuses on the development of a small molecule docking program, SKATE, for drug discovery. The second project focuses on the critical analysis of the thermal stability of a mini-protein, FSD-1. SKATE is a novel approach to small molecule docking. It removes any inter-dependence between sampling …
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Conceptual Framework and Methodology for Analysing Previous Molecular Docking Results
… 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 between two molecules. This is …
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Level loading and cross docking in a global logistics network
… the past. This thesis looks at examples of cross docking and leveling as means to reduce the overall supply chain costs in a global logistics network and applying them at Eastman Kodak Company. This thesis is the result of work done during a 6.5 month LFM internship at Eastman Kodak Company in …
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Refinement of the Docking Component of Virtual Screening for PPAR
… bind to PPAR" (i.e. binders) using computational docking methods has proven difficult given the large binding cavity of the protein, which yields a large target area and variations in ligand positions within the binding site. We applied a combined computational and experimental concept for …
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