News

A big welcome to Adele Lipaviciute who has recently joined the group to pursue a PhD on the topic of protein allostery and fragment-based drug design. Adele's research is in collaboration with the company UCB. 

Lester Hedges from the University of Bristol has started a secondment with us.  Lester is a familiar sight, having worked previously with us on an EPSRC funded project that led to the development of the BioSimspace BioSimspace software library. Lester will work on an EPSRC impact acceleration project to further develop BioSimSpace in collaboration with an industrial partner.  

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 ! 

 

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