🚨 New ChemRxiv preprint from the lab: "AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs". Loooong time in the works...so excited to share this with #compchem chemrxiv.org/engage/chemrxi…

Exciting news! Our lab is moving to the uOttawa Science Department of Chemistry & Biomolecular Sciences. We're looking for graduate students to join us starting May-September 2024. For more information, please email me.

New preprint on our group's graph neural network classifier to predict of a compound will react with a protein nucleophile. We predict that the ~5% of the ChEMBL database is protein-reactive. doi.org/10.26434/chemr…

Our next article by Stijn De Baerdemacker et al: "Graph neural nets like SchNet and AIMNet self-organize chemical space according to chemical moieties. Whatever is close in chemical sense is also Euclidean close in latent embedding space." doi.org/10.1039/D3DD00… #ChemAI #XAI #CompChem

Very proud that PhD grad Ernest A-Williams has taken a position as a Senior Scientist at Schrodinger Inc!

Looking for a computational scientist who's interested in a permanent position in Toronto. Physics background, and some QM & ML experience a must. If you're at the #APSMarchMeeting come talk to me after my talk!

Thrilled to have Louise Dawe visit from Laurier ChemBiochem as the 2025 Don Wiles lecturer.

Great visit to Chemistry at UofT chemical physics theory group for PhD defence. Congratulations Dr. Colberg!

Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the Marie Skłodowska-Curie Actions Postdoctoral Fellowships scheme in collaboration with Open Force Field Initiative! Check eligibility criteria below and get in touch if interested⬇️

Don't miss this online seminar on membrane simulations by Ré Mansbach and An Ghysels.

A preprint of our perspective, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials is now live. Please send comments! go.shr.lc/3UuvZcU

This analysis presents the results, and best practices for assessing cryo-EM structures of liganded macromolecules. Wah Chiu, Greg Pintilie, Abhishek Singharoy, @RandyJRead, arup mondal, Colin Palmer, Dilip Kumar Tiwari, Sundeep Chaitanya V, 郎丽君, DAIS Research Group

I've started Université d'Ottawa | University of Ottawa as an Assistant Professor in Chemistry! I'm looking for motivated PhD and Masters students to join my research team, focusing on fluorophores and super-resolution microscopy. Interested? DM me! #hiring #phd #masters #chemistry #uOttawa

Thrilled to see Victor's work on Graph neural networks for identifying protein-reactive compounds published in Digital Discovery pubs.rsc.org/en/content/art…

Another successful group BBQ. Congratulations and farewell to Siri and Yuliia!

Happy to see Phuc and Siri's perspective on MLXDM dispersion corrections to NNPs is published in The Journal of Physical Chemistry pubs.acs.org/doi/10.1021/ac…

Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10.10…

Huge congratulations to Wetmore Lab for a very well-deserved award!

I was astonished to learn rapamycin was discovered in soil samples from a 1964 Canadian medical expedition to Easter Island. Suren Sehgal, the Canadian scientist who lead the research, didn't have a wikipedia entry, so I wrote one: en.wikipedia.org/wiki/Surendra_…

Delighted to share our New and Notable commentary on Yun (Lyna) Luo 's excellent new article ion channel rectification in Biophysical Journal : Ion Channel Rectification Made Simple cell.com/biophysj/fullt…