Sökning: "ligand-binding"

Visar resultat 1 - 5 av 197 avhandlingar innehållade ordet ligand-binding.

  1. 1. Infrared spectroscopy : Method development and ligand binding studies

    Författare :Saroj Kumar; Andreas Barth; Janos Mink; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Infrared; Ligand binding; method development; Biophysical chemistry; Biofysikalisk kemi; biofysik; Biophysics;

    Sammanfattning : Infrared spectroscopy detects molecular vibrations and assesses the properties of molecules and their environment. It is a powerful technique to detect ligand induced changes in biomolecules as it has distinct signals and provides different levels of structural information. LÄS MER

  2. 2. Theoretical studies of protein-ligand binding

    Författare :Majda Misini Ignjatovic; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

    Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER

  3. 3. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    Författare :Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

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

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

    Sammanfattning : .... LÄS MER

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

    Författare :Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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;

    Sammanfattning : 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. LÄS MER