Congratulations to Finlay Clark 
for winning a prize for his talk on ''Automated Adaptive Absolute Binding Free Energy Calculations'' at the 28th Young Modellers Forum meeting in Oxford, November 29th !
The group welcomes new PhD students Benedict Tan and Roy (Haolin) Du. Benedict is working on a molecular glues design project, in collaboration with the Centre for Targeted Protein Degradation at the University of Dundee. Roy is working on absolute binding free energy calculation methodologies, in collaboration with the biopharmaceutical company UCB.
We also bid farewell to Adele Hardie who took a Senior Scientist position at Sygnature Discovery earlier this year. Federica Agosta went back to Italy to complete her PhD studies at the University of Ferrara. Jamie van de Grampel started further studies for a MS in Drug Discovery at VU Amsterdam, and Rory Portman has taken an Analyst position in the financial services industry.
Congratulations to Finlay Clark (3rd year PhD student) who has been named the 2024 winner of the Charles Rupert McIntyre Prize ! You can read more about Finlay’s achievements here https://chem.ed.ac.uk/news-events/news/charles-rupert-mcintyre-prize-2024
Coincidentally, Finlay’s 2nd first author work from his PhD research has also appeared as a preprint on ChemRxiv yesterday https://chemrxiv.org/engage/chemrxiv/article-details/6670b524c9c6a5c07aafa972
A good week !
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.
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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 OpenBioSim 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.
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.
We have a vacancy for a PhD studentship starting in Sep 2023. See
A long overdue task done !
Stephen Farr has just joined the group as a research software engineer. Steve completed a PhD in Physics at Cambridge with Prof. Rosana Collepardo and was most recently an application consultant at the Edinburgh Parallel Computing Centre. Steve will be working the EPSRC grant