Well done to Max and Antonia (now both alumni) for co-authoring a paper with Cresset group describing the Flare/SOMD interface for making protein-ligand FEP calculations more accessible to the broader community. Read the article here
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Jordi and Julien have co-authored with the Bownan and Gervasio groups a perspective on computational studies of cryptic pockets in protein structures. The work has now been published in Accounts of Chemical Research here.
Welcome to Juliette Fenogli, ia new visiting research student from l'Ecole Normale Supérieure de Paris. Juliette will spend the next 5 months with us developing methodoligies for binding free energy calculations.
After 4 and half year it was time to say goodbye to Jordi. Over time Jordi got involved in numerous lab projects over time and he will be missed. However we are very happy about his new position as he is moving back home in Barcelona to carry on exciting research with the pharmaceutical industry. Good luck and keep in touch !
Well done to Stefano and Michail for their contributions to an extensive multi-lab study on reproducibility of host-guest binding free energies, ''The SAMPL6 SAMPLing challenge: 2 Assessing the reliability and efficiency 3 of binding free energy calculations'', that has now been published in the Journal of Computer-Aided Molecular Design.
Congratulations to Jordi, Arun, Antonia, Charis, Harris, Alessio whose contributions to our work on manipulating loop dynamics in enzymes via MD simulations and biophysical measurements has now been published in Chemical Science. This was hard work, kudos to Jordi for pushing this through across the finish line. It wouldn't have been possible without the outstanding contributions from NMR wizard Andy Baldwin and his student Gogulan Karunanithy at Oxford, thanks guys !
I am honoured to be the co-recipient of the 9th Capps Green Zomaya Award from the Royal Society of Chemistry for contributions to the field of computational medicinal chemistry.
Antonia Mey has now officially left the group, but we are super excited that she is staying in the School of Chemistry where she has started her tenure as Cristina Miller fellow, you can read about Antonia's new research group here.
Well done to Lisa Patric for defending successfully her Phd viva earlier this month ! Lisa has moved on to new position as data scientist in the healthcare sector, we wish her the very best for her next steps.
Check out this PhD studentship opportunity if you have an interest in computational methods at the interface of molecular simulation and machine learning for enabling new approaches in drug discovery !