Sökning: "molecular simulation"
Visar resultat 11 - 15 av 308 avhandlingar innehållade orden molecular simulation.
11. Molecular Simulation of Enzyme Catalysis and Inhibition
Sammanfattning : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. LÄS MER
12. Computer Simulation of Protein Tyrosine Phosphatase Reaction Mechanisms and Dihydrofolate Reductase Inhibition
Sammanfattning : Protein tyrosine phosphatases catalyse the hydrolysis of phosphotyrosine residues in proteins, which is an important reaction in the cell signalling system. The three dimensional structure of such a protein tyrosine phosphatase has been used in a computational study of the reaction mechanism at the atomic level. LÄS MER
13. Modified Glycopeptides Targeting Rheumatoid Arthritis : Exploring molecular interactions in class II MHC/glycopeptide/T-cell receptor complexes
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
14. Numerical simulation of the dynamics of a trapped molecular ion
Sammanfattning : This thesis explores the dynamics of a heteronuclear diatomic molecular ion, possessing a permanent electric dipole moment, µ, which is trapped in a linear Paul trap and can interact with an off-resonance laser field. To build our model we use the rigid-rotor approximation, where the dynamics of the molecular ion are limited to its translational and rotational motions of the center-of-mass. LÄS MER
15. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy
Sammanfattning : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. LÄS MER
