Search for dissertations about: "binding affinities protein-ligand complexes"

Found 4 swedish dissertations containing the words binding affinities protein-ligand complexes.

  1. 1. Assessment of Computational Methods for Ligand Binding

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

    Author : Paulius Mikulskis; Lunds universitet.; Lund University.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Abstract : Popular Abstract in English Proteins are a big biological molecules that help cells to function. Proteins play important roles in all vital processes of the living cell, transporting molecules, speeding up chemical reactions, supporting structure of other proteins and the cell, helping the cell to move. Various disease-causing agents (e.g. READ MORE

  2. 2. On the estimation of ligand binding affinities

    University dissertation from Department of Chemistry, Lund University

    Author : Samuel Genheden; Lunds universitet.; Lund University.; [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 : Popular Abstract in Swedish De allra flesta människor har vid något tillfälle tagit ett läkemedel. Till exempel vaccineras nu för tiden alla svenska barn mot bland annat stelkramp. Vad nog de allra flesta däremot inte har gjort är att fundera på vad ett läkemedel är. READ MORE

  3. 3. Computational prediction of receptor-ligand binding affinity in drug discovery

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : John Marelius; Uppsala universitet.; [2000]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE

  4. 4. Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Fredrik Österberg; Uppsala universitet.; [2005]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; hERG; KcsA; AutoDock; LIE; molecular dynamics; ion channels; Cell- och molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi;

    Abstract : Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. READ MORE