Search for dissertations about: "molekylmekanik MM"

Found 2 swedish dissertations containing the words molekylmekanik MM.

  1. 1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    University dissertation from Umeå : Kemi

    Author : Anton Lindström; Umeå universitet.; [2008]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; NATURAL SCIENCES Chemistry Other chemistry; NATURVETENSKAP Kemi Övrig kemi;

    Abstract : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. READ MORE

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

    Abstract : 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. READ MORE