Quantitative Structure-Based Models for Ligand Interactions with Membrane Channels and Receptors

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http://hkr.diva-portal.org/smash/project.jsf?pid=project:4263

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Title [sv]

Kvantitativa strukturbaserade modeller för ligandinteraktioner med membranbundna jonkanaler och receptorer

Title [en]

Quantitative Structure-Based Models for Ligand Interactions with Membrane Channels and Receptors

Abstract [sv]

This project deals with computational analysis and modelling of key interactions between membrane associated proteins of medical importance and endogenous as well as extraneous ligands. It is primarily focused on two different areas, namely transmembrane ion channels and G-protein coupled receptors (GPCRs). The main goals are to establish the structural and energetic basis of blocker interactions with the human hERG potassium ion channel and the effects of mutations associted with long QT syndrome, and to develop reliable structure-based models for quantitative modelling of ligand interactions with GPCRs of the neuropeptide Y and adenosine families. Our basic strategy is to employ structural bioinformatics together with state-of-the-art computational modelling and simulation techniques, where we are also active in methodological development, in order to develop predictive schemes that can be tested and validated with experiments.