Search for dissertations about: "binding affinities"

Showing result 1 - 5 of 103 swedish dissertations containing the words binding affinities.

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; [2008]
    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

  2. 2. On the estimation of ligand binding affinities

    University dissertation from Department of Chemistry, Lund University

    Author : Samuel Genheden; [2012]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

    Abstract : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. READ MORE

  3. 3. Assessment of Computational Methods for Ligand Binding

    University dissertation from Division of Theoretical Chemistry, Department of Chemistry, Lund University

    Author : Paulius Mikulskis; [2015]
    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

  4. 4. Computational prediction of ligand binding in peptide G-protein coupled receptors

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Silvana Vasile; Hugo Gutiérrez-de-Terán; Johan Åqvist; Herman Van Vlijmen; [2019]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; GPCR; neuropeptide Y; angiotensin II receptor; molecular dynamics; free energy perturbation; homology modelling; computer simulations; peptide binding; peptidomimetics; binding free energy.;

    Abstract : G-protein coupled receptors (GPCRs) are a superfamily of membrane receptors involved in a wide variety of biological processes, and their malfunction is associated with many diseases. Consequently, GPCRs are targeted by one-third of the drugs on the market, and constitute the focus of active public and private research in the search of more effective drugs. READ MORE

  5. 5. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    University dissertation from Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry

    Author : Martin Olsson; [2018-02]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Abstract : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. READ MORE