📢 New preprint: "Fast training of bespoke SMIRNOFF-format molecular mechanics force fields using machine learning potentials", by @finlayclark.bsky.social et al.chemrxiv.org/doi/full/10….

— Cole Group (@colegroupncl.bsky.social) 2026-06-02T14:39:54.937Z

📢 New preprint: "Evaluation of Physics-Based Pose Prediction and the Role of Receptor Flexibility in a Community Antiviral Blind Challenge" by @asmaferiel.bsky.social, @finlayclark.bsky.social & @jthorton22.bsky.social! #compchemdoi.org/10.26434/che…

— Cole Group (@colegroupncl.bsky.social) 2026-06-22T16:41:21.386Z

Now out in JACS! 🎉 : "Computing Solvation Free Energies of Small Molecules with Experimental Accuracy"! It's been a pleasure to collaborate on this with Harry Moore (@jhmchem.bsky.social) & Gábor Csányi pubs.acs.org/doi/10.1021/…

— Cole Group (@colegroupncl.bsky.social) 2026-01-27T19:28:17.005Z

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

— Cole Group (@colegroupncl.bsky.social) 2025-10-15T16:29:04.957Z