Congratulations to Jenke Scheen who published the first paper from his PhD studies ''A hybrid Alchemical Free Energy/Machine Learning Methodology for the Computation of Hydration Free Energies''''A hybrid Alchemical Free Energy/Machine Learning Methodology for the Computation of Hydration Free Energies'' in the Journal of Chemical Information and Modeling.  And very well done to final year undergraduate student Wilson Wu for making key contributions to this work, and Toni Mey, Paolo Tosco and Mark Mackay from Cresset for their technical assistance and scientific advice.   


A warm welcome to Francesca Perolari who is joining (remotely!) the lab for her Materials Chemistry PGT research project. Francesca will work on conformational sampling methods for free energy calculations. 

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 hereRead the article here

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 herehere

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 ! 


PHOTO 2020 02 10 22 20 07 

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 ScienceChemical 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 BaldwinAndy Baldwin and his student Gogulan Karunanithy at Oxford, thanks guys !  

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 herehere.  

Page 2 of 9

East Chem