Predicting Protein Structure, Ligand Binding and Receptor Selectivity on GPCRs
Hugo Gutierrez de Teran,
Senior Researcher,
Uppsala University
• The GPCR-ModSim web server has been recently tested on the GPCR-Dock 2013 competition. We will show the results of this test as well as the new implementations to account for novel templates and modelling strategies.
• We have recently developed a new method to predict site-directed mutagenesis effects on ligand binding, based on free energy calculations. We will present and discuss this methodology and illustrate it with examples on different GPCR projects.
• Finally, we will show some collaborative projects with medicinal chemists on adenosine receptors and angiotensin receptors, to illustrate how our computational pipelines accommodate the needs of drug design projects.
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