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Institute for Advanced Simulations (IAS)

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Neurological diseases


Signaling pathways of the hormone oxytocin are critical for a number of fundamental social behaviors and neuropsychological patterns as maternal bonding, romantic attachment, sexual arousal, social memory, in-group empathy, rejection of outsiders, risk aversion, modulation of fear and anxiety and trust. Uncovering the effect of disease-linked mutations for the fate of such pathways may be associated with depression and autism.

OxytocinOxytocin molecule

Computer-designed agonists and antagonists of the hormone's receptor (called OXTR) could be active molecules for the treatment of psychological and psychiatrical conditions. Unfortunately, the binding mode of oxytocin to OXTR is still unknown, preventing structural based ligand-design for this system. We are currently using a powerful array of bioinformatics and multi-scale simulation techniques to predict oxytocin/OXTR binding, using experimental mutagenesis data to guide and validate and improve our structural model. The work is performed in collaboration with the lab of Prof. Mark Wheatley at the University of Birmingham.