Sökning: "Arieh Warshel"

Hittade 2 avhandlingar innehållade orden Arieh Warshel.

  1. 1. Computer simulations of ribosome reactions

    Författare :Stefan Trobro; Johan Åqvist; Arieh Warshel; Uppsala universitet; []
    Nyckelord :Molecular biology; ribosomal termination; Empirical valence bond; peptidyl transfer; Molekylärbiologi;

    Sammanfattning : Peptide bond formation and translational termination on the ribosome have been simulated by molecular mechanics, free energy perturbation, empirical valence bond (MD/FEP/EVB) and automated docking methods. Recent X-ray crystallographic data is used here to calculate the entire free energy surface for the system complete with substrates, ribosomal groups, solvent molecules and ions. LÄS MER

  3. 2. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    Författare :Martin Olsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Sammanfattning : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. LÄS MER