Sökning: "Molecular docking"

Visar resultat 11 - 15 av 98 avhandlingar innehållade orden Molecular docking.

  1. 11. Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods

    Författare :Fredrik Österberg; Johan Åqvist; Olle Edholm; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; hERG; KcsA; AutoDock; LIE; molecular dynamics; ion channels; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi;

    Sammanfattning : Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. LÄS MER

  3. 12. Unveiling Mechanistic Details of Macromolecular Interactions: Structural Design and Molecular Modelling of DNA-Protein Systems in Their Active State

    Författare :Anna Reymer; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular modelling; intercalation; homologous recombination; DNA; ruthenium II polypyridyl compounds; human Rad51;

    Sammanfattning : Molecular structure is fundamental for understanding mechanisms of molecular interactions. This applies not least to understanding biological function: every biological cell, whether bacterial or human, is an immensely complex system of thousands of molecules that exist in constant motion and interaction with each other. LÄS MER

  4. 13. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes

    Författare :Sudarsana Reddy Vanga; Hugo Gutiérrez-de-Terán; Johan Åqvist; Efstratios Stratikos; Uppsala universitet; []
    Nyckelord :Docking; Molecular Dynamics; Binding free energy; Linear Interaction Energy; Free Energy Perturbation; Insulin-Regulated Aminopeptidase; Angiotensin IV; Oxytocin; Vasopressin; HA08; Aryl sulfonamides; HFI compounds.;

    Sammanfattning : In recent years insulin-regulated aminopeptidase (IRAP) has emerged as a new therapeutic target for the treatment of Alzheimer’s disease and other memory-related disorders. So far, many potent and specific IRAP inhibitors had been disclosed, including peptides, peptidomimetics, and low-molecular-weight sulfonamides. LÄS MER

  5. 14. Theoretical Studies of Protein-Ligand Interactions

    Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER

  7. 15. Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors

    Författare :Martin Nervall; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Nyckelord :Molecular biology; Plasmodium falciparum; plasmepsins; linear interaction energy; docking; HIV1 reverse trancriptase; Molekylärbiologi;

    Sammanfattning : Malaria is a widespread disease caused by parasites of the genus Plasmodium. Each year 500 million clinical cases are reported resulting in over one million casualties. The most lethal species, P. falciparum, accounts for ~90% of the fatal cases and has developed resistance to chloroquine. LÄS MER