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 Chemrxiv
. Well done Jenke !
A slightly belated welcome to students Tianqun and Mahmoud who will be doing their PGT MSc in Medicinal and Biological Chemistry summer research project with us.
A big well done for Abbie Lear who received the class prize for best dissertation for a final year MChem research project at Edinburgh. We wish the best of luck to Abbie for her upcoming doctoral studies at Bristol.
We have an exciting opening for a 3-year RSE role as part of the EPSRC-funded project ''Supporting the OpenMM Community-led Development of Next-Generation Condensed Matter Modelling Software'' . Get in touch if you want to contribute to the future of biomolecular simulation software ! More details availabe here.
Very pleased to report that our work on MDM2 ligand binding energetics and intrinsically disordered regions has been published in Chemical Science.
I thougth about this project back in 2015 after coming back from a departmental retreat in the Scottish Highlands. Little did I know it would take 7 years from idea to publication. Many thanks to Cesar Mendoza-Martinez, Michail Papadourakis, Salome Llabres, Arun Gupta and Paul Barlow for completing this project. Stay tuned, we still have at least one follow-up study to publish.
We are incredibly excited to announce that our proposal ''Supporting the OpenMM Community-led Development of Next-Generation Condensed Matter Modelling Software'' was funded by EPSRC in the most recent ''
Software for Research Communities'' call . This collaborative project with Fernanda Duarte, Daniel Cole, Tobias Grosser and several project partners (OpenMM team, Cresset, CCPBioSim, CCP5) will help us support and grow the community of users of the OpenMM library for 3 years. You can read the proposal summary here.
Congratulations to Marie Bluntzer who successfully defended her PhD thesis yesterday. Thanks to Drew Thompson and Adam Kirrander for acting as external/internal examiners. Marie did incredible work on modelling of stapled peptides and has already started a job in the AI industry at Instadeep in London.
We are very proud that Jenke Scheen presented his PhD work today to members of the Parliament in the House of Commons as a finalist of the prestigious annual STEM for Britain 2022 competition.
Jenke's research is sponsored by the company Cresset, and focuses on the intersection of machine learning and free energy perturbation methodologies for computer-aided drug design. Read more about Jenke's achievements here.
Congratulations to final year PhD student Jenke Scheen for winning a prize at the Young Modellers Forum 2021/2022 edition earlier this month for his presentation ''A data-driven approach to relative Free Energy Perturbation reliability predictions for alchemical free energy calculations in drug design''
There is a vacancy for a PhD studentship in the group to work on free energy perturbation simulation methodologies for protein-ligand interactions. More details available here.