Check out this nice work by Finlay Clark on automating ABFE calculations, and hear all about it next week at the CCPBioSim/MGMS annual conference in Newcastle! #compchem

All set for the CCPBioSim & MGMS 2024 Conference! If you're travelling to Newcastle, check the website for the programme and conference information and we'll see you on Monday! ccpbiosim.ac.uk/newcastle2024

It’s been absolutely gratifying to learn about all the cool work being done in the field of drug discovery and present my poster at the 10th Annual CCPBioSim Conference!

Continuing our conference snaps, closer to home here is Asma Feriel Khoualdi presenting her poster at the 10th annual CCPBioSim & MGMS Conference in Newcastle. 📸Where will our researchers appear next?! Watch out for more conference snaps from our research community!

You can now read about some of Open Force Field Initiative's open research practices, including the industry benchmark and BespokeFit software development, in Joshua Horton's prize winning case study: ncl.ac.uk/mediav8/librar…

Registration is now open for the Training Week in Sheffield 2-6 September 2024. Register by 2 August! ccpbiosim.ac.uk/training2024 #CompBio ChemShell MDAnalysis OpenMM

Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published a review/perspective in J Phys Chem B that summarizes/highlights recent work! pubs.acs.org/doi/10.1021/ac…

In person places are still available - online places are full. Register by 2 August 2024! ccpbiosim.ac.uk/training2024 #CompBio #AlwaysLearning

From Open Force Field Initiative here is a paper on benchmarking QM as well as ML potentials for parametrization of bonded parameters in general and bespoke force fields on a curated dataset. pubs.acs.org/doi/full/10.10…

Miguel Rivera 🥭, Antonia Mey, and I have compiled some of our thoughts on the importance of training undergraduate chemists in digital skills for Nature Chemistry: rdcu.be/dRMcA

A significant improvement in Flare™ FEP is the ability to perform perturbations with ligands with different charge states within the same FEP graph. We demonstrate charge changes in FEP, and new analytical features now available in Flare V9: obi41.nl/49p8jywk #CADD #DMTA

I for one think that, for ML force fields to be useful for biomolecular simulations, it's okay to be less accurate, but should really be a lot faster, more stable, more interpretable, and more generalizable---a review on the space between MM and ML: arxiv.org/abs/2409.01931

#compchem Good read: On the design space between molecular mechanics and machine learning force fields arxiv.org/abs/2409.01931