Sökning: "ligand-binding affinity"

Visar resultat 1 - 5 av 71 avhandlingar innehållade orden ligand-binding affinity.

1. 1. Free-energy studies of ligand-binding affinities

   Författare :Vilhelm Ekberg; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

   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

3. 2. Protein Interactions: Electrostatics and Ligand Binding

   Författare :Ingemar André; Biofysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biophysics; Molekylär biofysik; secondary structure formation; protein GB1; pKa values; pH stability; NMR; electrostatic interactions; M proteins; calbindin D9k; calcium binding; cooperativity; calmodulin; calbindin D28k;

   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

4. 3. On the estimation of ligand binding affinities

   Författare :Samuel Genheden; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   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

5. 4. Computational prediction of receptor-ligand binding affinity in drug discovery

   Författare :John Marelius; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

   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

7. 5. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes

   Författare :Sudarsana Reddy Vanga; Hugo Gutiérrez-de-Terán; Johan Åqvist; Efstratios Stratikos; Uppsala universitet; []
   Nyckelord :Docking; Molecular Dynamics; Binding free energy; Linear Interaction Energy; Free Energy Perturbation; Insulin-Regulated Aminopeptidase; Angiotensin IV; Oxytocin; Vasopressin; HA08; Aryl sulfonamides; HFI compounds.;

   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