Search for dissertations about: "generalized-Born"

Found 4 swedish dissertations containing the word generalized-Born.

  1. 1. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; [2008]
    Keywords : Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

    Abstract : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. READ MORE

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

    University dissertation from Umeå : Kemi

    Author : Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; [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

  3. 3. On the estimation of ligand binding affinities

    University dissertation from Department of Chemistry, Lund University

    Author : Samuel Genheden; [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

  4. 4. Computational Analysis of Molecular Recognition Involving the Ribosome and a Voltage Gated K+ Channel

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Martin Andér; Johan Åqvist; Lennart Nilsson; [2009]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; binding free energy; linear interaction energy; codon recognition; translation termination; release factor; voltage gated potassium ion channel; Kv1.5; NATURAL SCIENCES Chemistry Biochemistry Structural biology; NATURVETENSKAP Kemi Biokemi Strukturbiologi; NATURAL SCIENCES Chemistry Biochemistry; NATURVETENSKAP Kemi Biokemi; Biokemi; Biochemistry;

    Abstract : Over the last few decades, computer simulation techniques have been established as an essential tool for understanding biochemical processes. This thesis deals mainly with the application of free energy calculations to ribosomal complexes and a cardiac ion channel. READ MORE