Sökning: "Molecular docking"
Visar resultat 1 - 5 av 7 uppsatser innehållade orden Molecular docking.
1. Investigation of enzymatic mediated CO2 capture : A computational study of enzymatic systems
Kandidat-uppsats, Karlstads universitet/Institutionen för ingenjörs- och kemivetenskaper (from 2013)Sammanfattning : Enzymes converting CO2 can be helpful with battling today’s environmental problems with global warming due to greenhouse gases. It can also contribute to make industrial processes cheaper and cleaner. During this project, enzymes have been studied to understand the process better. LÄS MER
2. Accelerating a Molecular Docking Application by Leveraging Modern Heterogeneous Computing Systems
Master-uppsats, KTH/Skolan för elektroteknik och datavetenskap (EECS)Sammanfattning : In drug development, molecular docking methods aim at characterizing the binding of a drug-like molecule to a protein. In a typical drug development process, a docking task is repeated millions of time, which makes optimization efforts essential. LÄS MER
3. Conquering Chemical Space : Optimization of Docking Libraries through Interconnected Molecular Features
Master-uppsats, Uppsala universitet/Institutionen för biologisk grundutbildningSammanfattning : Copied selected text to selection primary: The development of new pharmaceuticals is a long and ardous process that typically requires more than 10 years from target identification to approved drug. This process often relies on high throughput screening of molecular libraries. LÄS MER
4. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : A computational method is described and tested for prediction of ligand-binding poses between the human farnesoid X receptor and a set of 36 potential agonists, provided by the D3R Grand Challenge 2016. Using tools such as Molecular Docking, Molecular Dynamics, Reconnaissance metadynamics and cluster analysis, the method is an attempt to predict the binding pose without being biased by experimental data. LÄS MER
5. Mutational engineering, growth selection, expression, purification and crystallization of ligand bound endo-beta-N-acetylglucosaminidase T (Endo-T) from Hypocrea jecorina
Magister-uppsats, SLU/Dept. of Molecular Biology (until 131231)Sammanfattning : Recently, one of the first fungal-expressed, deglycosylating, Endo-beta-N-acetylglucosaminidases was found in the extracellular medium of soft-rot ascomycete Hypocrea jecorina (a.k.a. Trichoderma reesei) belonging to glycoside hydrolase family 18 (GH18). LÄS MER