📢 Looking for a PhD in computational drug discovery? Check out this funded opportunity with @agnesnoy.bsky.social at York, in collaboration with researchers at Newcastle, Oxford & Inspiralis! ⬇️

OpenFold3-preview (OF3p) is out: a sneak peek of our AF3-based structure prediction model. Our aim for OF3 is full AF3-parity for every modality. We now believe we have a clear path towards this goal and are releasing OF3p to enable building in the OF3 ecosystem. More👇

Chapin Cavendar's paper, Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields, is out now in LiveCoMS. Read it for a detailed look at the great work he has been doing toward an OpenFF protein force field, and stay tuned! livecomsjournal.org/index.php/li...

In the latest @livecomsjournal.bsky.social perpetual review, Cavender et al overview NMR and crystallographic experimental datasets that can be used to benchmark protein force fields, including best practices for setup and analysis of simulations!: livecomsjournal.org/index.php/li... #compchem

It's ligand-focussed day at the #CCPBioSim training week, and we've been using @openforcefield.org & @openmm.org to parameterise and run protein-ligand MD, and @mdanalysis.bsky.social & ProLIF for analysis! #compchem

We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.

📣 Pleased to share that the second part of Rachael Pirie's PhD work on 3D shape similarity methods is now available in the Proceedings of the Royal Society A! @chemistryncl.bsky.social @mosmedcdt.bsky.social Code: github.com/RPirie96/KQM... Article: royalsocietypublishing.org/doi/10.1098/...

Here's why we think this is still important today: livecomsjournal.org/index.php/li... But we'd love to continue that debate! What do you like about LiveCoMS, what made you publish with us or read an article? Or what can we do better, what is holding you off submitting your first manuscript?

"Scientists are well aware that they seem to be getting a bad deal." www.theguardian.com/science/2017... 8 years ago, in response to this article, we wrote about the need for LiveCoMS, a diamond open access journal with no charge for submissions or for libraries: livecomsjournal.org/index.php/li...

📢 New software tutorial alert! Gravelle et al introduce a suite of tutorials for new users of the LAMMPS simulation package, including molecular simulation basics, reactive force fields, GCMC and enhanced sampling #compchem doi.org/10.33011/liv...

Interested in biomolecular simulation? The latest article by Lier et al describes advanced tutorials for the GROMOS software, including free energy calculations, enhanced sampling and neural network potentials with SchNetPack! #compchem livecomsjournal.org/index.php/li...

Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!

Congrats to @asmaferiel.bsky.social who was part of the winning team for the @mosmedcdt.bsky.social Ideation Training event!

The latest @livecomsjournal.bsky.social tutorial "Molecular Dynamics: From Basics to Application" by Vollmers, Chen et al is out now! doi.org/10.33011/liv... It includes comprehensive MD tutorials in GROMACS, covering forcefields, thermodynamic ensembles, long-range electrostatics and much more!

Registration is now open, deadline 26 Sept! ⬇️

#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield. For more details, visit www.ccpbiosim.ac.uk/training2025 The registration link there will open shortly! #compchem

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem

CACHE 7 is launched with support from the @gatesfoundation.bsky.social and unpublished data from Damian Young at @bcmhouston.bsky.social, Tim Willson @thesgc.bsky.social and Neelagandan Kamaria InSTEM. Design selective PGK2 inhibitors. We'll test them experimentally. bit.ly/4lnVYOs

Interested in solvation free energies of small molecules and proteins? The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST): doi.org/10.33011/liv... #compchem

Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves: doi.org/10.33011/liv... #compchem

Thanks to the students, lecturers and guest speakers who attended the 2025 #CCP5 Summer School over the last two weeks in Newcastle! We hope you had a good stay, and look forward to reading about the fantastic research you'll do with the methods you've learned! #compchem @cosec-ukri.bsky.social

Computing solvation free energies of small molecules with first principles accuracy www.compchemhighlights.org/2025/07/comp... #compchem

Such a pleasure to have the opportunity to teach at the very summer school I attended as a first-year PhD student 3 years ago 🤩 Thanks to @colegroupncl.bsky.social, @matteodegiacomi.bsky.social & @ppxasjsm.bsky.social for letting me tag along ☺️

Many congratulations to the four #CCP5 2025 summer school poster prize winners, Nga Man Cheng, Gustave Szczepan, Sarah Haggenmueller & Matthew Ludwig! @cosec-ukri.bsky.social #compchem

The advanced bio workshop is in full swing now at the #ccp5 summer school, featuring material from ccpbiosim, @openforcefield.org, mdanalysis & @ppxasjsm.bsky.social. Expertly taught by @matteodegiacomi.bsky.social & @jjguven.bsky.social

As we approach the end of the first week of the 2025 #CCP5 Summer School in Newcastle, here are a few highlights! Students have had in-depth seminars and practical sessions on computational methods, and guest research seminars to illustrate their use in modern research.... #compchem

Ioan Magdau starts off the 2025 #CCP5 summer school. Welcome to Newcastle everyone! #compchem

Interested in enhanced sampling for molecular dynamics simulations? Check out the latest LiveCoMS tutorial on Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD: livecomsjournal.org/index.php/li... #compchem

We're excited to see this work from @micaelamatta.bsky.social and @hannahturney.bsky.social in publication! They have done some really cool work with our toolkit, and pushed us to to make several performance enhancements for loading and parameterizing polymers.

Big update to @jhmchem.bsky.social's preprint on "Computing solvation free energies of small molecules with first principles accuracy" now available on arXiv: arxiv.org/abs/2405.181... #compchem 🧵

Many congrats to Libby and the GB Chemicals team! 🎉🧪🌍

🎉 Many congratulations to Prof Libby Gibson who is part of the UKRI Interdisciplinary Centre for Circular Chemical Economy team who won the @rsc.org 2025 Environment, Sustainability and Energy: John Keyes prize! 🎉 www.rsc.org/standards-an... #RSCPrizes

🎉 Many congratulations to Prof Tom Penfold who has won the @rsc.org 2025 Faraday mid-career Bourke-Liversidge Prize for contributions to the theory of the excited state dynamics and time-resolved spectroscopy of functional organic and metal-organic systems! 🎉 www.rsc.org/standards-an... #RSCPrizes

"Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations", by Joao Morado et al, is now available on ChemRxiv! doi.org/10.26434/che... #compchem

Now in JCIM: pubs.acs.org/doi/full/10....

The 11th Annual CCPBioSim 2025 Conference will take place at the University of Southampton on 14th-16th July Final registration and poster abstract deadline: 23rd June 2025 Preliminary programme is now available. See here for more details: www.ccpbiosim.ac.uk/events/upcom...

Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585

Our toolkit is designed to meet the needs of force field scientists -- that's who we are! Here's an example of how easy it is to change parameters in a force field in our format: docs.openforcefield.org/en/latest/ex... #opensource #compchem

Are you an EPSRC funded PGR? Ready to submit your thesis this year, or just passed your viva and looking for a postdoc position? Get in touch if interested in apply for a pathway fellowship in the areas of molecular modelling or computer-aided drug design ⬇️ jobs.ncl.ac.uk/job/Newcastl...

Hey folks! I forgot to post this when we published this but I wanted to share! My org ( @omsf.io ) developed a set of playbooks to help people write better research software! I wrote this on developing software, I would love if you would take a look and share it! playbooks.omsf.io/developer/

www.openbiosim.org/biomolecular... Help us help you! OpenBioSim has set up a survey to explore molecular simulation tools and practices used by the community, identify workflow challenges, and gather feedback on the BioSimSpace simulation framework to guide its future development. #compchem

📢 New preprint: "A graph neural network charge model targeting accurate electrostatic properties of organic molecules" by @charlie-adams.bsky.social et al out now on @chemrxiv.bsky.social #compchem doi.org/10.26434/che...

If you weren’t able to attend our Symposium on Open Drug Discovery in Montreal in April, you’re in luck - the recordings are now on YouTube and the slides are on Zenodo! 🎥 Watch the recordings: www.youtube.com/playlist?lis... 📄 Access the slides: zenodo.org/communities/...

#compchem Good read: MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules pubs.acs.org/doi/full/10....

Promising paper. And whoever thought up the title deserves an award. pubs.acs.org/doi/10.1021/...

My top 3 new papers in @jacs.acspublications.org: i) Recipe for Flat Bands in Pyrochlore Materials pubs.acs.org/doi/10.1021/... ii) MACE-OFF... MLFF for Organic Molecules pubs.acs.org/doi/10.1021/... iii) Ptychographic Observation of Li... at Sub-Angstrom Resolution pubs.acs.org/doi/10.1021/...

Now out in @jacs.acspublications.org ! 🎉 : "MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules" by Dávid Kovács, @jhmchem.bsky.social, & team: pubs.acs.org/doi/10.1021/...

If you weren't at @feworkshop.bsky.social in Boston last week, you missed Hannah Baumann giving the first sneak peek at results from our partner benchmarking study! Fortunately for you, Josh Horton wrote up a blog post about the early results: blog.omsf.io/the-free-ene... #compChem

After refueling with some sandwiches, Matt Thompson ran a demo connecting OMSF tools in a working workflow (!). You can find the demo notebook here and try it yourself: github.com/openforcefie.... Feedback welcome!