Sökning: "Conformational equilibrium"
Visar resultat 1 - 5 av 31 avhandlingar innehållade orden Conformational equilibrium.
1. NMR studies on calcium-induced conformational transitions in calmodulin
Sammanfattning : Nuclear magnetic resonance (NMR) spectroscopy was used in order to investigate the relationships between structure, dynamics and calcium binding in the intracellular regulatory protein, calmodulin. Calmodulin consists of two similar domains, each binding two calcium ions with positive cooperativity. LÄS MER
2. Molecular Recognition and Conformational Dynamics in Macromolecules
Sammanfattning : Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. LÄS MER
3. Conformational studies of carbohydrates: MD simulation and NMR spectroscopy
Sammanfattning : This thesis describes various aspects of conformational studies of carbohydrates, from development of the methods by which experimental parameters are gathered to the application of NMR spectroscopy and MD simulation for the analysis of a disaccharide. Paper I describes the use of site-specific 13C labeling as a tool to resolve spectral overlap of 1H frequencies in a trisaccharide, allowing the measurement of important crossrelaxation rates and long-range couplings which were previously obscured. LÄS MER
4. Synthesis of oligosaccharides and conformational analysis by NMR spectroscopy
Sammanfattning : The first part of this thesis describes investigations of the conformations of six N-linked pseudodisaccharides (Paper I), which were synthesized as glycosidase inhibitor candidates, and 10 β-D-xylopyranoside derivatives bearing hydrophobic aglycons (Paper II), by NMR spectroscopic methods. In paper I the ring conformations of 2- and 3-amino-α-D-altropyranosides, and ω torsions of altrosides, glucosides and mannosides were described, in neutral and protonated states. LÄS MER
5. Sampling from molecular unnormalized distributions with Deep Generative Models
Sammanfattning : This thesis investigates how Deep Generative Models (DGMs) can address important drug discovery problems involving sampling from unnormalized distributions. It consists of two papers focusing on this challenge’s aspects: molecular design and conformational sampling. LÄS MER
