Search for dissertations about: "MM PBSA"

Found 3 swedish dissertations containing the words MM PBSA.

  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 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