Register for the Royal Society of Chemistry CICAG & CCPBioSim conference Molecular Simulations for #Chemistry on the 14 Jun 24 in London. Early bird registration: 28 Mar; poster abstracts 19th Apr rsc.org/events/detail/… #molecules #simulations #molecularsimulations #ml

New blog post up, on why Living Journal of Computational Molecular Science matters! livecomsjournal.org/index.php/live… We're seeing some conventional journals adopting some of our ideas, so it's worth taking a moment to reflect. #compchem

Pedro Beltrao As a reviewer #3 of the paper, I tried REALLY HARD to get nature to demand downloadable code. The editors just ghosted me. I wrote extensively that the server needed work but I was not given the paper to re-review so I don't know if they improved it. It's not available yet.

The peer review process.

#MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design jcheminf.biomedcentral.com/articles/10.11… with Morgan Thomas Noel O'Boyle (@[email protected]) @AndreasBenderUK in Journal of Cheminformatics #GenAI #cheminformatics #CADD #DrugDesign

TÜBİTAK 2218 Yurt İçi Doktora Sonrası Araştırma Burs Programı kapsamında moleküler modelleme, ilaç tasarımı veya yapısal biyoloji alanlarında ilgilenip benimle çalışmak isteyen doktoralı araştırmacılar iletişime geçebilirsiniz. cinaroglulab.github.io

I will offer an online course in August 2024, applied machine learning in chemistry. If you are interested, please see more information and fill the form here: anunesalves.owlstown.net/courses/2887-a…

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…

Huge congrats to @aphroditizaki on her work appearing in PNAS ! - Plasticity of the selectivity filter is essential for permeation in lysosomal TPC2 channels - pnas.org/doi/abs/10.107…

Judit Polgar shares an interesting perspective on women's titles in chess. Full podcast: newinchess.com/blog/post/nic-…

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.”

New paper (and #ICLR2025 Oral :)): ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids arxiv.org/abs/2503.05025 Condition on your 3D layout (of ellipsoids) to generate proteins like this or to get better designability/diversity/novelty tradeoffs. 1/6

İyiler sonunda mutlaka kazanır. 🦁 Türkiye’nin ilk ve tek 5 yıldızlı şampiyonu 𝐆𝐀𝐋𝐀𝐓𝐀𝐒𝐀𝐑𝐀𝐘! ⭐️⭐️⭐️⭐️⭐️ #5YıldızlıŞampiyon

🚨 New paper out in Chemical Reviews! "Studying Noncovalent Interactions in Molecular Systems with Machine Learning" 🔗pubs.acs.org/doi/10.1021/ac… Thrilled to have worked with Serhii Tretiakov and the brilliant team in Robert Pollice’s group on this! Also proud to share this as the