Quantitative Structure-Based Models for Ligand Interactions with G-Protein Coupled Receptors

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Title [sv]

Kvantitativa strukturbaserade modeller för ligandinteraktioner med G-proteinkopplade receptorer

Title [en]

Quantitative Structure-Based Models for Ligand Interactions with G-Protein Coupled Receptors

Abstract [sv]

This project deals with computational analysis and modelling of key interactions between membrane associated G-protein coupled receptors (GPCRs) of medical importance and endogenous as well as extraneous ligands. The main goals are to develop reliable structure-based models for quantitative modelling of ligand interactions with GPCRs of the neuropeptide Y, adenosine and angiotensin II families. We will provide quantitative predictions of the effects of site-directed mutagenesis experiments on these receptors and their ligand binding properties. In collaboration with medicinal chemists we will also engage in discovery of new ligands for these receptors both by virtual screening approaches and by rational design. 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.