Search for dissertations about: "ligand"

Showing result 11 - 15 of 1321 swedish dissertations containing the word ligand.

  2. 11. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Keywords : Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

    Abstract : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. READ MORE

  4. 12. Galectin-3 Ligand Binding: Mechanism and Driving Forces

    Author : Olof Stenström; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Dynamics; NMR; ITC; Relaxation dispersion; NMR relaxation; Ligand binding; Thermodynamic; Galectin-3; Entropy; Binding Mechanism; Induced fit; Conformational selection;

    Abstract : .... READ MORE

  5. 13. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

    Author : Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

    Abstract : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. READ MORE

  6. 14. Free-energy studies of ligand-binding affinities

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

    Abstract : 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. READ MORE

  7. 15. Assessment of Computational Methods for Ligand Binding

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

    Abstract : 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. READ MORE