Search for dissertations about: "binding entropy"

Showing result 1 - 5 of 37 swedish dissertations containing the words binding entropy.

  2. 1. 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. 2. 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. 3. Theoretical studies of protein-ligand binding

    Author : Majda Misini Ignjatovic; Beräkningskemi; []
    Keywords : 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;

    Abstract : 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. READ MORE

  6. 4. 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. 5. Molecular recognition and dynamics in proteins studied by NMR

    Author : Johan Wallerstein; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity;

    Abstract : Knowledge of dynamics in protein is very important in the description of protein function and molecular recognition. The thesis investigates protein dynamics on time-scales from milli- to sub-nanosecond, with focus on the latter, using NMR spin relaxation experiments on two proteins, the 138-residue carbohydrate recognition domain of galectin-3 (Gal3C) and the 56-residue B1 domain of bacterial protein G (PGB1). READ MORE