Salomé Llabrés Prat

Salomé Llabrés Prat

Juan de la Cierva Researcher at the CBCG and CBDD groups at University of Barcelona.

My postdoctoral work is finally published in Chemical Science.

less than 1 minute read

Published:

My postdoctoral work on the selectivity of a drug-like small molecules on the oncoprotein MDM2 is finally out in Chemical Science. While I was a PDRA at the group of Dr Julien Michel at the University of Edinburgh, we explored the molecular determinants that guide the binding of Nutlin-3a and AMG-7209 to MDM2, which involves the disorder-to-order transition of the intrinsically disordered N-terminal region of MDM2. Moreover, we developed a protocol able to accurately estimate the binding affinities of these ligands using complete thermodynamic analysis that featured adaptive absolute alchemical free energy of binding calculations with enhanced-sampling molecular dynamics simulations.

I am very proud of this work as it brought together a multidisciplinary team (Cesar, Arun, Michalis and I) from the Michel group to tackle this challenging target. I really enjoyed it!

You can check the details here.

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