Having a fantastic time at the reborn #Ewdd conference in Siena! Incredible talks and amazing interactions. Excited about the future! #Networking #CADD #innovation #science #compchem #ewdd24

🔍 Insights into rhomboid protease inhibition with branched ketoamides! ✅ QM calculations confirm ketoamide protonation impacts bond lengths & covalent linkage ✅ SQM scoring & virtual glycine scans dissect key interactions doi.org/10.1016/j.ejme… #compchem #SQM IOCB Prague

🚀 Our Jan introduces PM6-ML, the Δ-ML method combining the semiempirical method PM6 with a cutting-edge ML potential for universal correction! ✅ Scalable to 1000s of atoms ✅ Superior accuracy & robustness 🔗Direct interface to MOPAC #compchem #MachineLearning IOCB Prague

🎯Reminder about 2025 #GRS in Computer-Aided Drug Design! If you're interested in joining us, be sure to apply soon - applications are already under review as Ivy Zhang and I, are shaping the program. We hope to see many of you in Maine this summer! #CADDGRS2025 #compchem

Are single-structure scoring functions truly inferior to MD-based free energy methods? We recalibrated Wang dataset to test various scoring approaches: 🔹 Conventional SFs (R² = 0.26) 🔹 SQM2.20 (R² = 0.47) 🔹 MD-based methods (R² = 0.52) doi.org/10.26434/chemr… #compchem #cadd

🚀Exciting news! We're organizing a CECAM Flagship Workshop on Quantum Chemistry for Drug Design in Prague, Sept 8–10, 2025! Join top experts from academia & industry. Few spots left for contributed talks! 📢 Apply now: cecam.org/workshop-detai… #compchem #CECAM #CADD

The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks pubs.acs.org/doi/10.1021/ac… John Chodera (he/him) Michael K Gilson David Mobley EvaNittinger Adam Pecina Matthieu Schapira Patrick Walters #JCIM Vol65 Issue5 #Perspective

🏁 Program is live for the 2025 GRS on Computer-Aided Drug Design! Overwhelming interest, top-tier abstracts, and a fantastic lineup incl. keynote Charlotte Deane + stellar mentorship panel. Can't wait! 🔗 grc.org/computer-aided… #CADDGRS2025 Gordon Research Conferences #CompChem #DrugDesign

🚨 Program Update: CADD GRS 2025! We're excited to welcome Patrick Walters as our keynote: "AI in Drug Discovery – Revolution, Evolution, or Complete Nonsense?" A perfect kickoff for an inspiring weekend in Portland! 🔗 grc.org/computer-aided… #CADDGRS2025 #compchem #DrugDesign

Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin–Receptor Interface #MD #DFT pubs.acs.org/doi/10.1021/ac… Yevgen Yurenko Michaela Černeková Adam Pecina Jan Řezáč Lenka Žáková Jiri Jiracek Martin Lepsik IOCB Prague #JCIM Vol65 Issue11 #compchem

Leaving Boston today after a great visit where we gave a hands-on training in #SQM affinity predictions. Now heading north to University of Southern Maine, where I have the honor of chairing the GRS in #CADD & and presenting our latest work at the #GRC. Looking forward to the science ahead!