Search for dissertations about: "alchemical methods"

Found 5 swedish dissertations containing the words alchemical methods.

  1. 1. 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

  2. 2. 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

  3. 3. 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; Lunds universitet.; Lund University.; [2018-02]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Abstract : Proteiner är en av människokroppens byggstenar och har en mängd viktiga ochnödvändiga biologiska funktioner genom att delta i kemiska reaktioner och processer.De flesta proteiner har en bindningsficka som styr proteinets biologiska funktiongenom bindning av andra molekyler. READ MORE

  4. 4. Understanding molecular mechanisms of protein tyrosine kinases by molecular dynamics and free energy calculations

    University dissertation from Umeå : Umeå University

    Author : Yaozong Li; Umeå universitet.; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; kinase; IRK; IGF-1RK; phosphorylation; activation loop; molecular dynamics; phosphoryl transfer; alchemical free energy; dynamical network; correlation map; PCA; motion projection; Gaussian softcore; free energy landscape; kinase catalysis;

    Abstract : Background: Insulin receptor kinase (IRK) and Insulin-like growth factor 1 receptor kinase (IGF-1RK) are two important members in the large class of tyrosine kinase receptors. They play pivotalroles in the regulation of glucose homeostasis, cell proliferation, differentiation, motility, andtransformation. READ MORE

  5. 5. Computational Studies of Structures and Binding Properties of Protein-Ligand Complexes

    University dissertation from Stockholm, Sweden : KTH Royal Institute of Technology

    Author : Xu Wang; KTH.; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : Proteins are dynamic structural entities that are involved in many biophysical processes through molecular interactions with their ligands. Protein-ligand interactions are of fundamental importance for computer-aided drug discovery. READ MORE