Sökning: "CONFORMATIONAL ENERGIES"
Visar resultat 1 - 5 av 15 avhandlingar innehållade orden CONFORMATIONAL ENERGIES.
1. Free energy calculations of G protein-coupled receptor modulation : New methods and applications
Sammanfattning : G protein-coupled receptors (GPCRs) are membrane proteins that transduce the signals of extracellular ligands, such as hormones, neurotransmitters and metabolites, through an intracellular response via G proteins. They are abundant in human physiology and approximately 34% of the marketed drugs target a GPCR. LÄS MER
2. Computational prediction of receptor-ligand binding affinity in drug discovery
Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER
3. Theoretical studies of protein-ligand binding
Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER
4. Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations
Sammanfattning : Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. LÄS MER
5. Bicyclo[3.3.1]nonanes as Scaffolds in Supramolecular Chemistry : From Host-Guest Systems to Hydrogen-Bonded Aggregates
Sammanfattning : This thesis describes the use of bicyclo[3.3.1]nonane and its heteroanalogue 1,5- diazabicyclo[3.3. LÄS MER