Sökning: "Ligand Design"

Visar resultat 6 - 10 av 167 avhandlingar innehållade orden Ligand Design.

1. 6. Design, Synthesis and Thermodynamic Studies of Galectin Ligands

   Författare :Maria Luisa Verteramo; Centrum för analys och syntes; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; galectin; conformational entropy; solvation; thermodynamic; interaction; molecular recognition; thiodigalactoside; diastereomer; structure-based design;

   Sammanfattning : The signaling within and between cells in biology is governed by molecular recognition between natural or synthetic ligands and proteins. This thesis project aimed to investigate the thermodynamic properties of specific interaction between synthetic ligands and galectin proteins. LÄS MER

3. 7. Free-energy studies of ligand-binding affinities

   Författare :Vilhelm Ekberg; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

   Sammanfattning : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. LÄS MER

4. 8. Assessment of Computational Methods for Ligand Binding

   Författare :Paulius Mikulskis; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

   Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER

5. 9. Molecular simulations of G protein-coupled receptors : A journey into structure-based ligand design and receptor function

   Författare :Pierre Matricon; Jens Carlsson; Bjørn Olav Brandsdal; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; G Protein-Coupled Receptor; Molecular Dynamics Simulations; Free Energy Perturbation; Ligand Binding; Fragment-Based Lead Discovery; Molecular Docking Screens; Homology Modeling; GPCR Activation Mechanism; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

   Sammanfattning : The superfamily of G protein-coupled receptors (GPCRs) contains a large number of important drug targets. These cell surface receptors recognize extracellular signaling molecules, which stimulates intracellular pathways that play major roles in human physiology. LÄS MER

7. 10. The Synthesis of Molecular Switches Based Upon Ru(II) Polypyridyl Architecture for Electronic Applications

   Författare :Robert Steen; Simon Dunne; Jan Bergman; Mälardalens högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular Electronics; ruthenium; pyridyl complexes; ligand design; ligand synthesis; Organic chemistry; Organisk kemi; Biotechnology Chemical Engineering; bioteknik kemiteknik;

   Sammanfattning : According to the famous axiom known as Moore’s Law the number of transistors that can be etched on a given piece of silicon, and therefore the computing power, will double every 18 to 24 months. For the last 40 years Moore’s prediction has held true as computers have grown more and more powerful. LÄS MER