New Year update

It’s already February, meaning an update about the last few months is well overdue.

Stephen Farr left us to relocate to Barcelona, where he is putting his research software engineer skills to good use to develop atomistic simulation methodologies at the biotech company Acellera therapeutics.

Joao Morado joined the group last month to keep working on our EPSRC-funded OpenMM software development grant.

Federica Agosta joined this month as a visiting student from the University of Ferrara to work on modelling of covalent protein inhibitors.


Welcome to new group members Chenfeng Zhang, Rory Portman and Jamie van de Grampel. Chenfeng joins us to pursue a PhD on the topic of protein allostery, Rory and Jamie are doing their BSc research projects with us on ligand binding simulations.

A lot has happened lately and I have been too busy to share news about the lab activities. Here is a summary of all the good things that happened since the beginning of the year. 


  • Finlay Clark and Adele Hardie had both their preprints accepted for publication in the Journal of Chemical Theory and Computation and Communication Chemistry respectively. Well done both ! 
  • The spinout company OpenBioSimOpenBioSim was officially launched at the end of January.  
  • Eva Notari went on a 3 month PIPS placement with a data science company, where she learned to apply her computing skills to support a range of projects.
  • Finlay Clark, Anna Herz, Audrius Kalpokas and Julien Michel presented in May their work at the 2023 Workshop on Free Energy Methods in Drug Design in Boston. 
  • Maria-Eleni Kouridaki passed her PhD viva last month, congratulations Dr Kouridaki ! 
  • Xiaoxue (Snow) Yuan joined the group for her summer project as part of her PGT MSc studies in Analytical Chemistry. 
  • Finlay Clark, Eva Notari won a poster prize each, and Adele Hardie won a presentation prize at the recent Joseph Black graduate school conference. Well done all ! 

I look forward to many other achievements for the second half of the year.  

Congratulations to Finlay whose collaborative work with Graeme Robb (AstraZeneca) and Daniel Cole (Newcastle) is now available as a preprint on chemrxiv. a preprint on chemrxiv. 

Finlay's work ''Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations'' reports a detailed study of restraint schemes for ABFE calculations as part of our broader efforts to streamline ABFE methodologies for routine applications in computer-aided drug design. 

Álvaro Serrano Morrás has joined the group at the beginning of the month for a 3 month visit. Álvaro is a PhD student at the University of Barcelona in the group of Xavier Barril. He will be working on RBFE networks for chemical space screening. 

A warm welcome to Audrius Kalpokas who joined the lab earlier this month to pursue a PhD on protein FEP methodologies in collaboration with Cresset. Audrius previously completed a Masters degree in Medicinal Chemistry at Cardiff University.

A good chunk of Jenke's doctoral research is now available as a preprint entitled ''Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations''

on ChemrxivChemrxiv . Well done Jenke ! 


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