Search for dissertations about: "MM GBSA"

Found 2 swedish dissertations containing the words MM GBSA.

  1. 1. Assessment of Computational Methods for Ligand Binding

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

    Author : Paulius Mikulskis; Lund University.; Lunds universitet.; [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

  2. 2. On the estimation of ligand binding affinities

    University dissertation from Department of Chemistry, Lund University

    Author : Samuel Genheden; Lund University.; Lunds universitet.; [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