We have openings for several Phd studentships starting in September 2021. See the lab's homepage for details. 



Well done to ex-group members Jordi and Salomé who have now published their work on virtual reality visualisation for ensemble molecular dynamics simulations workflows in the Journal of Chemical Information and Modeling.  

Please see this opportunity if you are interested in a PhD position to carry out research at the interface of molecular dynamics simulation and machine learning for de novo protein design. 

A warm welcome to University of Edinburgh student Charlotte Higgins who has just joined us to carry out her final year research project. Charlotte will work on hybrid Monte Carlo/Molecular dynamics methods for protein-ligand binding simulations. 



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

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East Chem