Search for dissertations about: "PDLD s-LRA"

Found 1 swedish dissertation containing the words PDLD s-LRA.

  2. 1. On the estimation of ligand binding affinities

    Author : Samuel Genheden; Beräkningskemi; []
    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