I’m delighted to share the news that I’m now a UKRI Future Leaders Fellow! Absolutely cannot wait to start work designing force fields for biomolecular modelling and drug discovery. Thank you to colleagues at Newcastle University, as well as my brilliant group, project partners and collaborators. PDRA and RSE positions in force field and software design will be opening soon – get in touch if interested in joining our journey.
We are delighted that our collaboration with the Jorgensen lab, “Computation of Protein-Ligand Binding Free Energies using Quantum Mechanical Bespoke Force Fields“, has been accepted in MedChemComm as part of the New Talent in Medicinal Chemistry themed collection.
Josh’s preprint is now available on ChemRxiv: “QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics”. See our webpage on QUantum mechanical BEspoke force field design for more details.
Welcome to Chris Ringrose who joins us from the University of Leicester to start a Ph.D. on molecular mechanics force fields for computer-aided drug design.
The schedule of Chemistry research seminars for the coming semester is now complete and available here. All are very welcome to attend. Get in touch if you’d like to meet with any of our speakers.
Welcome to Dr Vadiraj Kurdekar who joins us from the Centre for Chemical Biology & Therapeutics, InSTEM, to work on quantum mechanics based force fields for computer-aided drug design.
I will be attending the 2018 Workshop on Free Energy Methods, Kinetics and Markov State Models in Drug Design in Boston next week, and heading back to the Jorgensen lab at Yale University after 3 years away to give a talk.
Meanwhile Lauren will be presenting her poster on Quantum Mechanics-Based Force Fields for Computer-Aided Drug Design at the SNES postgraduate conference.
Our new pre-print is available on the arXiv: The role of spin in the calculation of Hubbard U and Hund’s J parameters from first principles.
A quick shout-out for Lauren’s new science blog, which aims to make science more accessible to people who have little to no previous background. The site has had over 500 visits in less than a month, with viewers from the Europe, the US, Australia, Africa, South America and Canada!