Sökning: "ligand-binding"
Visar resultat 6 - 10 av 207 avhandlingar innehållade ordet ligand-binding.
6. Free-energy studies of ligand-binding affinities
Sammanfattning : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. LÄS MER
7. Protein Interactions: Electrostatics and Ligand Binding
Sammanfattning : This thesis deals with Ca2+ binding to proteins, electrostatic interactions in and between proteins as well as inter- and intramolecular interactions. A computer program was developed to determine Ca2+ binding constants from experimental titration data of proteins. LÄS MER
8. Assessment of Computational Methods for Ligand Binding
Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER
9. On the estimation of ligand binding affinities
Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER
10. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes
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