Sökning: "Molecular docking"
Visar resultat 1 - 5 av 71 avhandlingar innehållade orden Molecular docking.
1. Unveiling Mechanistic Details of Macromolecular Interactions: Structural Design and Molecular Modelling of DNA-Protein Systems in Their Active StateDetta är en avhandling från Chalmers University of Technology
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
2. Multivariate design of molecular docking experiments An investigation of protein-ligand interactionsDetta är en avhandling från Umeå : Umeå universitet. Kemiska institutionen
Sammanfattning : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. LÄS MER
3. Modified Glycopeptides Targeting Rheumatoid Arthritis Exploring molecular interactions in class II MHC/glycopeptide/T-cell receptor complexesDetta är en avhandling från Umeå : Umeå universitet. Kemiska institutionen
Sammanfattning : Rheumatoid arthritis (RA) is an autoimmune inflammatory disease that leads to degradation of cartilage and bone mainly in peripheral joints. In collagen-induced arthritis (CIA), a mouse model for RA, activation of autoimmune CD4+ T cells depends on a molecular recognition system where T-cell receptors (TCRs) recognize a complex between the class II MHC Aq protein and CII259-273, a glycopeptide epitope from type II collagen (CII). LÄS MER
4. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and EnzymesDetta är en avhandling från Uppsala : Acta Universitatis Upsaliensis
Sammanfattning : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. LÄS MER
- Detta är en avhandling från Chalmers University of Technology
Sammanfattning : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. LÄS MER