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
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 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.