Sökning: "hERG"

Visar resultat 1 - 5 av 9 avhandlingar innehållade ordet hERG.

1. 1. Towards new computational tools for predicting toxicity

   Författare :Swapnil Chavan; Ian Nicholls; Scott Boyer; Linnéuniversitetet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Acute toxicity; chronic toxicity; hERG; k-NN; LD50; LOEL; Munro database; QSAR; read-across; toxicity; Medicinsk kemi; Medical Chemistry;

   Sammanfattning : The toxicological screening of the numerous chemicals that we are exposed to requires significant cost and the use of animals. Accordingly, more efficient methods for the evaluation of toxicity are required to reduce cost and the number of animals used. LÄS MER

3. 2. Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods

   Författare :Fredrik Österberg; Johan Åqvist; Olle Edholm; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; hERG; KcsA; AutoDock; LIE; molecular dynamics; ion channels; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi;

   Sammanfattning : Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. LÄS MER

4. 3. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes

   Författare :Lars Boukharta; Johan Åqvist; Christopher A. Reynolds; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; free energy perturbation; linear interaction energy; binding free energy; homology modelling; structure prediction; alanine scanning; site-directed mutagenesis; hERG; GPCR; neuropeptide Y; HIV-1 reverse transcriptase; integron integrase; Molecular Biotechnology; Molekylär bioteknik;

   Sammanfattning : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. LÄS MER

5. 4. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

   Författare :Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

   Sammanfattning : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. LÄS MER

7. 5. Role of the hERG-channel in arrhythmia and teratogenicity : studies in animal models and the human embryonic heart

   Författare :Christian Danielsson; Karolinska Institutet; Karolinska Institutet; []
   Nyckelord :;

   Sammanfattning : Background: Drugs that inhibit cardiac repolarization are associated with potentially life threatening side effects in the form of ventricular arrhythmias in humans. Animal studies show that this mechanism also is relevant for the embryo, and that the circulatory depression results in hypoxia with embryotoxicity in the form of malformations and death as a consequence. LÄS MER