Sökning: "Molecular docking"

Visar resultat 1 - 5 av 7 uppsatser innehållade orden Molecular docking.

  1. 1. Investigation of enzymatic mediated CO2 capture : A computational study of enzymatic systems

    Kandidat-uppsats, Karlstads universitet/Institutionen för ingenjörs- och kemivetenskaper (from 2013)

    Författare :Amelie Grunditz; [2023]
    Nyckelord :;

    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

  3. 2. Accelerating a Molecular Docking Application by Leveraging Modern Heterogeneous Computing Systems

    Master-uppsats, KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Författare :Gabin Schieffer; [2023]
    Nyckelord :Molecular docking; AutoDock; GPU; Tensor Core; Drug Discovery; Molekylär dockning; AutoDock; GPU; Tensor Core; Läkemedelsutveckling;

    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

  4. 3. Conquering Chemical Space : Optimization of Docking Libraries through Interconnected Molecular Features

    Master-uppsats, Uppsala universitet/Institutionen för biologisk grundutbildning

    Författare :Leonard Sparring; [2020]
    Nyckelord :;

    Sammanfattning : 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

  5. 4. Using Molecular Dynamics and Enhanced Sampling to Predict Binding Poses Beyond The Rigid-Docking Approximation

    Master-uppsats, Lunds universitet/Biofysikalisk kemi

    Författare :Emil Åberg; [2017]
    Nyckelord :GAFF; FXR; farnesoid X receptor; MD; computational; enhanced sampling; binding; receptor; ligand; Simulations; Reconnaissance; Metadynamics; Docking; Molecular Dynamics; Protein; AMBER; force fields; structure prediction; crystallography; collective variables; potential; bias potential; biophysical chemistry; biofysikalisk kemi; Chemistry; Technology and Engineering; Biology and Life Sciences;

    Sammanfattning : 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

  7. 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)

    Författare :Andreas Digre; [2010]
    Nyckelord :Endo-T; Endo-beta-N-acetylglucosaminidase; Deglycosylation; EC 3.2.1.96; Crystallography; Ligand bound structure; High mannose N-glycan; HPAEC-PAD;

    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